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cis-2-Nonen-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-2-Nonen-1-ol
IUPAC Name: (Z)-non-2-en-1-ol
Molecular Formula: C9H18O
SMILES: CCCCCCC=CCO
Inchi: 1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7-
Inchi Key: NSSALFVIQPAIQK-FPLPWBNLSA-N
Cas No: 41453-56-9

Functional Group

Alcohols
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5365027
Zinc: ZINC51943844
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.24
Mass (g/mol) 142.136
Molar Refractivity 46.06
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 96.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.037
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 2.505
iLOGP 2.65
XLOGP3 3.02
WLOGP 2.51
MLOGP 2.39
ESOL Log S -2.23
ESOL Solubility (mg/ml) 0.841
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 0.93
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) -5.02
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.659
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.804
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