L-Tryptophan
IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CAS Number: 73-22-3
Class: Amino acid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
Physicochemical Properties
| Formula |
C11H12N2O2 |
| Molecular wieght(g/mol) |
204.23 |
| Num. of Heavy atoms |
15 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.18 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
57.36 |
| TPSA (square Angstrom) |
79.11 |
Lipophilicity
| iLOGP |
0.99 |
| XLOGP3 |
-1.06 |
| WLOGP |
1.12 |
| MLOGP |
-1.66 |
| Silicos-IT LOGP |
1.53 |
| Consensus LOGP |
0.18 |
Water Solubility
| ESOL |
|
| LogS |
-0.68 |
Solubility(mg/ml) |
4.22E+01 |
Solubility(mol/l) |
2.07E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.11 |
Solubility(mg/ml) |
1.58E+02 |
Solubility(mol/l) |
7.72E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.76 |
Solubility(mg/ml) |
3.57E-01 |
Solubility(mol/l) |
1.75E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.30 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
2.09 |
Biological Activity
| Biological Activity |
JID |
| Antifungal |
43 |
| Sedative hypnotic |
12 |
