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Chloroprocaine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chloroprocaine
IUPAC Name: 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate
Molecular Formula: C13H19ClN2O2
SMILES: CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl
Inchi: 1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
Inchi Key: VDANGULDQQJODZ-UHFFFAOYSA-N
Cas No: 133-16-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 8612
Zinc: ZINC1530938
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 270.76
Mass (g/mol) 270.114
Molar Refractivity 74.07
Net Charge 1
HBD 1
HBA 3
Rt Bonds 7
Rings 1
TPSA 55.56
Hetero Atoms 5
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C) 173-174
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 2.421
iLOGP 2.53
XLOGP3 2.88
WLOGP 2.43
MLOGP 2.47
ESOL Log S -3.12
ESOL Solubility (mg/ml) 0.206
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.71
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.07
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.633
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.292
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
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