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Nylidrin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nylidrin
IUPAC Name: 4-[1-hydroxy-2-(4-phenylbutan-2-ylamino)propyl]phenol
Molecular Formula: C19H25NO2
SMILES: CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O
Inchi: 1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
Inchi Key: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Cas No: 447-41-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 4567
Zinc: ZINC57422
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 299.41
Mass (g/mol) 299.189
Molar Refractivity 90.72
Net Charge 1
HBD 3
HBA 3
Rt Bonds 7
Rings 2
TPSA 52.49
Hetero Atoms 3
Heavy Atoms 22
Aromatic Heavy Atoms 12
Melting Point (°C) 217
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.37
LogP 3.425
iLOGP 2.87
XLOGP3 3.46
WLOGP 3.10
MLOGP 3.02
ESOL Log S -3.82
ESOL Solubility (mg/ml) 0.046
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.24
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.54
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 1
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.684
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.172
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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 1
OCT2 inhibitor 1