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3-Penten-2-OL

Odors

Receptor Interaction

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

General Information

Common Name: 3-Penten-2-OL
IUPAC Name: (E)-pent-3-en-2-ol
Molecular Formula: C5H10O
SMILES: CC=CC(C)O
Inchi: 1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3/b4-3+
Inchi Key: GJYMQFMQRRNLCY-ONEGZZNKSA-N
Cas No: 1569-50-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 5366239
Zinc: ZINC2039433
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.84
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 118.00 to 119.00
Vapor Pressure (mmHg@25.00 °C) 6.01
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.943
iLOGP 1.79
XLOGP3 0.82
WLOGP 0.94
MLOGP 1.01
ESOL Log S -0.82
ESOL Solubility (mg/ml) 12.9
ESOL Solubility (mol/l) 0.15
ESOL Class: esol_class Very soluble
Ali Log S -0.83
Ali Solubility (mg/ml) 12.8
Ali Solubility (mol/l) 0.15
Ali Class Very soluble
Silicos-IT LogSw -0.11
Silicos-IT Solubility (mg/ml) 66.6
Silicos-IT Solubility (mol/l) 0.77
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.476
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.223
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