Para-methoxy thymol - Compound Card

Para-methoxy thymol

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Para-methoxy thymol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles COc1cc(C)ccc1C(C)C
InChI InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3
InChIKey LSQXNMXDFRRDSJ-UHFFFAOYSA-N
Formula C11H16O
HBA 1
HBD 0
MW 164.25
Rotatable Bonds 2
TPSA 9.23
LogP 3.13
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.45
Exact Mass 164.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tetraclinis articulata Cupressaceae Plantae 13717
2 Cupressus arizonica Cupressaceae Plantae 49011

Showing of synonyms

  • 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]
  • Zidane A, Tits M, et al. (2014). Phytochemical analysis of Tetraclinis articula in relation to its vasorelaxant property. Journal of Materials and Environmental Sciences,2014,5(5),1368-1375. [View]
CPRiL: 419424
Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 164.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.38
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.050
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.620
Plasma Protein Binding
32.67
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
7.090
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.120
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.010
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.170
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
3.650
Rat (Acute)
1.690
Rat (Chronic Oral)
2.030
Fathead Minnow
4.190
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
222.450
Hydration Free Energy
-2.910
Log(D) at pH=7.4
3.410
Log(P)
4.25
Log S
-3.37
Log(Vapor Pressure)
-1.31
Melting Point
-28.06
pKa Acid
13.43
pKa Basic
2.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8982
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8982
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8968
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8968
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8396
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8396
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8250
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8250
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7872
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7872
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7845
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7845
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7814
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7814
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7803
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7803
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7782
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7782
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7767
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7767
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7760
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7760
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7748
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7748
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7714
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7714
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7710
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7710
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7664
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7664
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7628
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7628
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 3 0.7596
Thiosulfate reductase Q72LA4 Q72LA4_THET2 Thermus thermophilus 3 0.7596
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7592
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7592
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7582
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7582
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7533
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7533
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7527
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7527
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7503
Casein kinase II subunit alpha' P19784 CSK22_HUMAN Homo sapiens 2 0.7503
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7499
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7499
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7492
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7492
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7485
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7485
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7479
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7479
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7451
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7451
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7405
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7405
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7402
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7402
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7398
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7398
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7372
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7372
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7368
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7368
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7364
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7364
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7353
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7353
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7346
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7346
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7331
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7331
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7322
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7322
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 2 0.7321
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7321
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 2 0.7321
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7321
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7266
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7266
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7264
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7264
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7260
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7260
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7251
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7240
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7240
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7238
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7238
Death-associated protein kinase 3 O43293 DAPK3_HUMAN Homo sapiens 2 0.7222
Death-associated protein kinase 3 O43293 DAPK3_HUMAN Homo sapiens 2 0.7222
Prostaglandin G/H synthase 1 P05979 PGH1_SHEEP Ovis aries 2 0.7220
Prostaglandin G/H synthase 1 P05979 PGH1_SHEEP Ovis aries 2 0.7220
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7219
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 3 0.7219
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7214
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7214
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7185
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7185
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 2 0.7183
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 2 0.7183
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7171
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7171
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7162
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7162
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7154
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7154
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7147
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7147
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7145
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7145
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7122
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7122
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7119
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7119
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7115
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7115
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7115
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7115
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7102
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7102
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7074
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7074
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7072
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7072
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7056
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7056
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7037
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7037
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7030
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7030
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7025
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7025

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