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Picric acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Picric acid
IUPAC Name: 2,4,6-trinitrophenol
Molecular Formula: C6H3N3O7
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
Inchi: 1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
Inchi Key: OXNIZHLAWKMVMX-UHFFFAOYSA-N
Cas No: 88-89-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 6954
Zinc: ZINC71129432
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 229.10
Mass (g/mol) 228.997
Molar Refractivity 54.93
Net Charge -1
HBD 1
HBA 7
Rt Bonds 3
Rings 1
TPSA 157.69
Hetero Atoms 10
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 121
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.769
iLOGP -0.13
XLOGP3 1.33
WLOGP 1.12
MLOGP -1.58
ESOL Log S -2.18
ESOL Solubility (mg/ml) 1.52
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -4.24
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw 0.03
Silicos-IT Solubility (mg/ml) 244
Silicos-IT Solubility (mol/l) 1.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.75
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.633
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.731
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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