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5-Phenylpentan-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5-Phenylpentan-1-ol
IUPAC Name: 5-phenylpentan-1-ol
Molecular Formula: C11H16O
SMILES: C1=CC=C(C=C1)CCCCCO
Inchi: 1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
Inchi Key: DPZMVZIQRMVBBW-UHFFFAOYSA-N
Cas No: 10521-91-2

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: 61523
Zinc: ZINC1693667
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.24
Mass (g/mol) 164.12
Molar Refractivity 51.80
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 265.00 to 267.00
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 2.392
iLOGP 2.38
XLOGP3 -0.58
WLOGP 2.39
MLOGP 2.78
ESOL Log S -0.53
ESOL Solubility (mg/ml) 48.1
ESOL Solubility (mol/l) 0.293
ESOL Class: esol_class Very soluble
Ali Log S 0.63
Ali Solubility (mg/ml) 694
Ali Solubility (mol/l) 4.23
Ali Class Highly soluble
Silicos-IT LogSw -3.84
Silicos-IT Solubility (mg/ml) 0.02
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) -7.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.832
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.915
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