4-Nitrophenol

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: 4-Nitrophenol
IUPAC Name: 4-nitrophenol
Molecular Formula: C6H5NO3
SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
Inchi: 1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
Inchi Key: BTJIUGUIPKRLHP-UHFFFAOYSA-N
Cas No: 100-02-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 980
Zinc: ZINC34828682
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 139.11
Mass (g/mol) 139.027
Molar Refractivity 37.29
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings 1
TPSA 66.05
Hetero Atoms 4
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 113.8
Boiling Point (°C@760.00mm Hg) 279
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.3
iLOGP 0.77
XLOGP3 1.91
WLOGP 1.30
MLOGP 0.26
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.724
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.92
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.18
Silicos-IT Solubility (mg/ml) 9.28
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) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.543
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.496
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
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 0
OCT2 inhibitor 0