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CAS 13567-14-1 (S)-2-Amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid molecular structure lightbox
CAS RN: 13567-14-1

(S)-2-Amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

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Batchno.20251124 50mg Out of stock 15 business days Inquiry
  • Product code: LINS890837
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13567-14-1 / (2S)-2-amino-3-(6-hydroxy-1H-indol-3-yl)propanoic acid

Standard CAS: 13567-14-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13567-14-1
Multi CAS
No
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
SMILES
C1=CC2=C(C=C1O)NC=C2C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
InChIKey
NXANGIZFHQQBCC-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
4
Molar refractivity
59.28
TPSA
99.34

LogP / Solubility

WLOGP
0.83
MLOGP
0.73
XLogP3
-1.2
Consensus LogP
0.12
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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