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CAS 308103-39-1 3-(THIANAPHTHEN-3-YL)-L-ALANINE HYDRO- molecular structure lightbox
CAS RN: 308103-39-1

3-(THIANAPHTHEN-3-YL)-L-ALANINE HYDRO-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS308103-39-1
  • Purity/Analytical Methods: >99.0%
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308103-39-1 / (2S)-2-amino-3-(1-benzothiophen-3-yl)propanoic acid;hydrochloride

Standard CAS: 308103-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
308103-39-1
Multi CAS
No
Molecular Formula
C11H12CLNO2S
Molecular Weight
257.740000
Exact Mass
257.027728
InChI
InChI=1S/C11H11NO2S.ClH/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10;/h1-4,6,9H,5,12H2,(H,13,14);1H/t9-;/m0./s1
InChIKey
BWHHPPCCBSKMGN-FVGYRXGTSA-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
2
Molar refractivity
68.39
TPSA
63.32

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.28
Consensus LogP
2.19
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

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

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