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CAS 17351-32-5 FOR-MET-ALA-SER-OH molecular structure lightbox
CAS RN: 17351-32-5

FOR-MET-ALA-SER-OH

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  • Product code: starshine_CAS17351-32-5
  • Purity/Analytical Methods: >99.0%
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17351-32-5 / (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

Standard CAS: 17351-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17351-32-5
Multi CAS
No
Molecular Formula
C12H21N3O6S
Molecular Weight
335.380000
Exact Mass
335.115107
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C12H21N3O6S/c1-7(10(18)15-9(5-16)12(20)21)14-11(19)8(13-6-17)3-4-22-2/h6-9,16H,3-5H2,1-2H3,(H,13,17)(H,14,19)(H,15,18)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
FRPHJRVMOFQLPK-CIUDSAMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
5
Molar refractivity
80.24
TPSA
144.83

LogP / Solubility

WLOGP
-2.08
MLOGP
-1.81
XLogP3
-1.4
Consensus LogP
-1.76
Log S (ESOL)
0.12
Class (ESOL)
Highly soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-6.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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