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trans-2-Dodecen-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: trans-2-Dodecen-1-ol
IUPAC Name: (E)-dodec-2-en-1-ol
Molecular Formula: C8H12O
SMILES: CCCCCCCCCC=CCO
Inchi: 1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+
Inchi Key: MLRYPOCSLBIUHY-ZHACJKMWSA-N
Cas No: 69064-37-5

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5352845
Zinc: ZINC2560461
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.18
Mass (g/mol) 184.183
Molar Refractivity 39.82
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 259.00 to 261.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) >1
Fraction Csp3 0.38
LogP 3.676
iLOGP 2.21
XLOGP3 1.85
WLOGP 2.10
MLOGP 1.87
ESOL Log S -1.58
ESOL Solubility (mg/ml) 3.29
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -1.83
Ali Solubility (mg/ml) 1.84
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.14
Silicos-IT Solubility (mg/ml) 8.93
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.718
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.5
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