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3,4-Dimethylphenol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Threshold: 0.003 mg/cu m

General Information

Common Name: 3,4-Dimethylphenol
IUPAC Name: 3,4-dimethylphenol
Molecular Formula: C8H10O
SMILES: CC1=C(C=C(C=C1)O)C
Inchi: 1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
Inchi Key: YCOXTKKNXUZSKD-UHFFFAOYSA-N
Cas No: 95-65-8

Functional Group

Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7249
Zinc: ZINC1576886
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.16
Mass (g/mol) 122.073
Molar Refractivity 38.40
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 64.00 to 68.00
Boiling Point (°C@760.00mm Hg) 227
Vapor Pressure (mmHg@25.00 °C) 0.053
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.009
iLOGP 1.74
XLOGP3 2.23
WLOGP 2.01
MLOGP 2.14
ESOL Log S -2.50
ESOL Solubility (mg/ml) 0.39
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.63
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.34
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.746
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.038
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0