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o-Cresol

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 5 ppm

General Information

Common Name: o-Cresol
IUPAC Name: 2-methylphenol
Molecular Formula: C7H8O
SMILES: CC1=CC=CC=C1O
Inchi: 1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Inchi Key: QWVGKYWNOKOFNN-UHFFFAOYSA-N
Cas No: 95-48-7

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: 335
Zinc: ZINC901022 (2-Cresol)
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 108.058
Molar Refractivity 33.43
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 30.00 to 34.00
Boiling Point (°C@760.00mm Hg) 191.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1) 3.72
Fraction Csp3 0.14
LogP 1.701
iLOGP 1.55
XLOGP3 1.95
WLOGP 1.70
MLOGP 1.81
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.55
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.08
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 0.78
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.882
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.777
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