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4,6-Dinitro-O-cresol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 4,6-Dinitro-O-cresol
IUPAC Name: 2-methyl-4,6-dinitrophenol
Molecular Formula: C7H6N2O5
SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
Inchi: 1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
Inchi Key: ZXVONLUNISGICL-UHFFFAOYSA-N
Cas No: 534-52-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 10800
Zinc: ZINC12405045
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.13
Mass (g/mol) 198.028
Molar Refractivity 51.07
Net Charge -1
HBD 1
HBA 5
Rt Bonds 2
Rings 1
TPSA 111.87
Hetero Atoms 7
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C) 87.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 1.517
iLOGP 1.06
XLOGP3 2.13
WLOGP 1.52
MLOGP -0.36
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.503
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -4.11
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.98
Silicos-IT Solubility (mg/ml) 20.9
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.782
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.46
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0