5-(3-Methylphenyl)pentan-1-ol

Odors

Receptor Interaction

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 5-(3-Methylphenyl)pentan-1-ol
IUPAC Name: 5-(3-methylphenyl)pentan-1-ol
Molecular Formula: C12H18O
SMILES: CC1=CC(=CC=C1)CCCCCO
Inchi: 1S/C12H18O/c1-11-6-5-8-12(10-11)7-3-2-4-9-13/h5-6,8,10,13H,2-4,7,9H2,1H3
Inchi Key: FYMOBZCTSRBVBY-UHFFFAOYSA-N
Cas No: 25634-93-9

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 117568
Zinc: ZINC6071564
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 178.136
Molar Refractivity 56.76
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 267.00 to 268.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.7
iLOGP 2.66
XLOGP3 4.16
WLOGP 2.70
MLOGP 3.06
ESOL Log S -3.58
ESOL Solubility (mg/ml) 0.047
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.29
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.23
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.106
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.343
Carcinogenicity (Binary) 0
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