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Histidine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Histidine
IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
Molecular Formula: C6H9N3O2
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
Inchi: 1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Inchi Key: HNDVDQJCIGZPNO-YFKPBYRVSA-N
Cas No: 71-00-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6274
Zinc: ZINC6661227
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 155.15
Mass (g/mol) 155.069
Molar Refractivity 37.65
Net Charge
HBD 3
HBA 4
Rt Bonds 3
Rings 1
TPSA 92.00
Hetero Atoms 5
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C) 282.00 to 287.00
Boiling Point (°C@760.00mm Hg) 458.87 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP -0.636
iLOGP -0.03
XLOGP3 -3.23
WLOGP -0.64
MLOGP -3.74
ESOL Log S 1.09
ESOL Solubility (mg/ml) 1930
ESOL Solubility (mol/l) 12.4
ESOL Class: esol_class Highly soluble
Ali Log S 1.87
Ali Solubility (mg/ml) 11500
Ali Solubility (mol/l) 73.9
Ali Class Highly soluble
Silicos-IT LogSw -0.69
Silicos-IT Solubility (mg/ml) 31.8
Silicos-IT Solubility (mol/l) 0.21
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.54
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.42
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.789
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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