2-(p-tolyl)propan-2-ol - Compound Card

2-(p-tolyl)propan-2-ol

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2-(p-tolyl)propan-2-ol

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles Cc1ccc(cc1)C(O)(C)C
InChI InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
InChIKey XLPDVYGDNRIQFV-UHFFFAOYSA-N
Formula C10H14O
HBA 1
HBD 1
MW 150.22
Rotatable Bonds 1
TPSA 20.23
LogP 2.22
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 150.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Petroselinum crispum Apiaceae Plantae 4043
2 Cupressus arizonica Cupressaceae Plantae 49011
3 Chrysanthemum viscidehirtum Asteraceae Plantae 13422
4 Commiphora quadricincta Burseraceae Plantae 2248429

Showing of synonyms

  • Khallouki F, Hmamouchi MH, et al. (2000). Antibacterial and molluscicidal activities of the essential oil of Chrysanthemum viscidehirtum. Fitoterapia,2000,71,544-546. [View] [PubMed]
  • Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
  • Assad YOH, Torto B, et al. (1997). Seasonal variation in the essential oil composition of Commiphora quadricincta and its effect on the maturation of immature adults of the desert locust, Schistocerca gregaria. Phytochemistry,1997,44(5),833-841. [View] [PubMed]
  • MacLeod AJ, Snyder CH, et al. (1985). Volatile aroma constituents of parsley leaves. Phytochemistry,1985,24(11),2623-2627. [View]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 150.22 g/mol

Antibacterial
Molluscicidal

Absorption

Caco-2 (logPapp)
-4.1
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.49
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.02

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.45
Plasma Protein Binding
21.74
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.47
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.16
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.58
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.83
Rat (Acute)
1.86
Rat (Chronic Oral)
1.9
Fathead Minnow
3.5
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
215.29
Hydration Free Energy
-5.22
Log(D) at pH=7.4
2.09
Log(P)
2.41
Log S
-1.85
Log(Vapor Pressure)
-1.41
Melting Point
36.77
pKa Acid
12.69
pKa Basic
1.08
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.9199
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.9199
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.9174
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.9174
D-alanine--D-alanine ligase Q5HEB7 DDL_STAAC Staphylococcus aureus 3 0.8888
D-alanine--D-alanine ligase Q5HEB7 DDL_STAAC Staphylococcus aureus 3 0.8888
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8836
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8836
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8507
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8507
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.8236
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.8236
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8230
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8230
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8226
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8226
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.8224
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.8224
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8187
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8187
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.8183
Biphenyl-2,3-diol 1,2-dioxygenase P17297 BPHC_PSES1 Pseudomonas sp 3 0.8183
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8173
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8173
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8152
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8152
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7887
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7887
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7788
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7788
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7771
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7771
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7763
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7763
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7688
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7688
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7671
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7671
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7668
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7668
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7666
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7666
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7632
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7632
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7594
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7594
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7565
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7565
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7543
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7543
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7537
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7537
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7520
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7520
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7489
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7489
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7487
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7487
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7483
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7483
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 3 0.7460
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 3 0.7460
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7437
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7437
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7430
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7430
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.7429
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.7429
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7421
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7421
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7420
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7420
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7416
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7416
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7395
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7395
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7383
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7383
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7375
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7375
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 2 0.7366
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 2 0.7366
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7344
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7344
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7338
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7338
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7337
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7337
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7337
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7337
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7334
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7334
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7307
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7307
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7269
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7269
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 2 0.7255
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 2 0.7255
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7254
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7254
Acyl-coenzyme A synthetase ACSM2A, mitochondrial Q08AH3 ACS2A_HUMAN Homo sapiens 2 0.7249
Acyl-coenzyme A synthetase ACSM2A, mitochondrial Q08AH3 ACS2A_HUMAN Homo sapiens 2 0.7249
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7246
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7246
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7243
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7243
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7227
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7227
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 4 0.7217
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 4 0.7217
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7201
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7201
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7193
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7193
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7171
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7171
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7168
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7168
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7168
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7168
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7167
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7167
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 2 0.7162
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 2 0.7162
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7154
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7154
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7142
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7142
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7136
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7136
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7135
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7135
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.7129
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 2 0.7129
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7126
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7126
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7122
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7122
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7121
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7121
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7088
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7088
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7081
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7081
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7057
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7057
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7055
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7055
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7037
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7037
Dihydrofolate reductase P9WNX1 DYR_MYCTU Mycobacterium tuberculosis 3 0.7009
Dihydrofolate reductase P9WNX1 DYR_MYCTU Mycobacterium tuberculosis 3 0.7009
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7008
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7008
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7007
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7007
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7001
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7001

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