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Tetradecanenitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tetradecanenitrile
IUPAC Name: tetradecanenitrile
Molecular Formula: C14H27N
SMILES: CCCCCCCCCCCCCC#N
Inchi: 1S/C14H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3
Inchi Key: MLRCLPRHEOPXLL-UHFFFAOYSA-N
Cas No: 629-63-0

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 64678
Zinc: ZINC1587694
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 209.37
Mass (g/mol) 209.214
Molar Refractivity 69.16
Net Charge
HBD
HBA 1
Rt Bonds 11
Rings
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 to 19.00
Boiling Point (°C@760.00mm Hg) 304.00 to 305.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.93
LogP 5.211
iLOGP 3.68
XLOGP3 5.83
WLOGP 5.21
MLOGP 3.80
ESOL Log S -4.08
ESOL Solubility (mg/ml) 0.017
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.10
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.22
Silicos-IT Solubility (mg/ml) 0
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) -3.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.936
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.546
Carcinogenicity (Binary) 1
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