OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Dinitro-o-cresol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dinitro-o-cresol
IUPAC Name: 2-methyl-3,4-dinitrophenol
Molecular Formula: C7H6N2O5
SMILES: CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])O
Inchi: 1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3
Inchi Key: IUOFDOCUNLJHFO-UHFFFAOYSA-N
Cas No: 1335-85-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 3032394
Zinc: ZINC33649248
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.94
Mass (g/mol) 198.028
Molar Refractivity 9.67
Net Charge -1
HBD 1
HBA 5
Rt Bonds 0
Rings 1
TPSA 96.06
Hetero Atoms 7
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 87.5
Boiling Point (°C@760.00mm Hg) 312
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1) 6.8
Fraction Csp3 0.14
LogP 1.517
iLOGP 0.48
XLOGP3 2.86
WLOGP 1.52
MLOGP -0.36
ESOL Log S -3.06
ESOL Solubility (mg/ml) 0.174
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.87
Ali Solubility (mg/ml) 0
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) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.729
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.659
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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