4 t-butyl-2-(dimethyl benzyl) phenol - Compound Card

4 t-butyl-2-(dimethyl benzyl) phenol

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4 t-butyl-2-(dimethyl benzyl) phenol

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Phenol
Canonical Smiles Oc1ccc(cc1C(c1ccccc1)(C)C)C(C)(C)C
InChI InChI=1S/C19H24O/c1-18(2,3)15-11-12-17(20)16(13-15)19(4,5)14-9-7-6-8-10-14/h6-13,20H,1-5H3
InChIKey PDOJSYBPSAIIIU-UHFFFAOYSA-N
Formula C19H24O
HBA 1
HBD 1
MW 268.4
Rotatable Bonds 2
TPSA 20.23
LogP 5.02
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.37
Exact Mass 268.18
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Commiphora quadricincta Burseraceae Plantae 2248429

Showing of synonyms

  • 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]
Pubchem: 600436

No compound-protein relationship available.

Structure

SMILES: c1ccccc1Cc2ccccc2

Level: 1

Mol. Weight: 268.4 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 268.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.71
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.540
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.550
Plasma Protein Binding
66.49
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-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
6.290
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.610
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.590
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.260
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
Toxic
T. Pyriformis
4.940
Rat (Acute)
1.960
Rat (Chronic Oral)
1.880
Fathead Minnow
4.690
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
334.780
Hydration Free Energy
-5.810
Log(D) at pH=7.4
4.760
Log(P)
5.7
Log S
-5.19
Log(Vapor Pressure)
-5.07
Melting Point
61.47
pKa Acid
10.82
pKa Basic
6.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.9203
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.9203
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.9077
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.9077
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8810
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8810
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8588
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8588
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8587
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.8587
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.8508
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.8508
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8416
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8416
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8269
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8269
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 4 0.8133
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 4 0.8133
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8129
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8129
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.8057
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.8057
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8010
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8010
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7840
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7840
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7591
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7591
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7578
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7578
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7518
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7518
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7503
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7503
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7476
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7476
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7469
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7469
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7413
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7413
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7373
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7373
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7357
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7357
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7352
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7352
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7344
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7344
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7327
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7327
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7319
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7319
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7272
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7272
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7222
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7222
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7215
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7215
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7192
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7192
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7174
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7174
Hepatocyte growth factor receptor P08581 MET_HUMAN Homo sapiens 3 0.7165
Hepatocyte growth factor receptor P08581 MET_HUMAN Homo sapiens 3 0.7165
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.7164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.7164
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7144
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7144
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7117
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7117
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7109
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7109
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7090
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7090
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7087
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7087
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.7085
Transthyretin Q9PTT3 Q9PTT3_SPAAU Sparus aurata 3 0.7085
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7083
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.7083
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 2 0.7073
Thymidylate synthase P0A886 TYSY_ECO57 Escherichia coli O157:H7 2 0.7073
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7054
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7054
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7044
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7044
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 2 0.7033
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 2 0.7033
Glycoside Hydrolase Family 13 Q65MI2 Q65MI2_BACLD Bacillus licheniformis 2 0.7008
Glycoside Hydrolase Family 13 Q65MI2 Q65MI2_BACLD Bacillus licheniformis 2 0.7008

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