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Tryptophan

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: Tryptophan
IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Molecular Formula: C11H12N2O2
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
Inchi: 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
Inchi Key: QIVBCDIJIAJPQS-VIFPVBQESA-N
Cas No: 73-22-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 6305
Zinc: ZINC83315
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.23
Mass (g/mol) 204.09
Molar Refractivity 57.36
Net Charge
HBD 3
HBA 3
Rt Bonds 3
Rings 2
TPSA 79.11
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 9
Melting Point (°C) 284.00 to 287.00
Boiling Point (°C@760.00mm Hg) 447.00 to 450.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 1.122
iLOGP 0.99
XLOGP3 -1.06
WLOGP 1.12
MLOGP -1.66
ESOL Log S -0.68
ESOL Solubility (mg/ml) 42.2
ESOL Solubility (mol/l) 0.207
ESOL Class: esol_class Very soluble
Ali Log S -0.11
Ali Solubility (mg/ml) 158
Ali Solubility (mol/l) 0.77
Ali Class Very soluble
Silicos-IT LogSw -2.76
Silicos-IT Solubility (mg/ml) 0.36
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) -8.30
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.978
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.046
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
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