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Imazapic

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Imazapic
IUPAC Name: 5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
Molecular Formula: C17H13ClFNO4
SMILES: CC1=CN=C(C(=C1)C(=O)O)C2=NC(C(=O)N2)(C)C(C)C
Inchi: 1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
Inchi Key: PVSGXWMWNRGTKE-UHFFFAOYSA-N
Cas No: 105512-06-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 91770
Zinc: ZINC2382730
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 275.30
Mass (g/mol) 275.127
Molar Refractivity 81.82
Net Charge
HBD 2
HBA 5
Rt Bonds 3
Rings 2
TPSA 91.65
Hetero Atoms 7
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C) 204-206
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 3.61
iLOGP 1.87
XLOGP3 2.47
WLOGP 0.62
MLOGP 0.11
ESOL Log S -3.13
ESOL Solubility (mg/ml) 0.206
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.04
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.79
Silicos-IT Solubility (mg/ml) 0.04
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.23
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.601
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.718
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0