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Nonivamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nonivamide
IUPAC Name: N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
Molecular Formula: C17H27NO3
SMILES: CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Inchi: 1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)
Inchi Key: RGOVYLWUIBMPGK-UHFFFAOYSA-N
Cas No: 2444-46-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 2998
Zinc: ZINC1697652
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 293.40
Mass (g/mol) 293.199
Molar Refractivity 86.19
Net Charge
HBD 2
HBA 3
Rt Bonds 11
Rings 1
TPSA 58.56
Hetero Atoms 4
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C) 124.00 to 128.00
Boiling Point (°C@760.00mm Hg) 492.00 to 493.00
Vapor Pressure (mmHg@25.00 °C) -
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP 3.768
iLOGP 3.51
XLOGP3 3.52
WLOGP 3.62
MLOGP 2.54
ESOL Log S -3.36
ESOL Solubility (mg/ml) 0.127
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.43
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.57
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) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.2
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 1