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CAS 3695-68-9 L-SERINE BENZYL ESTER BENZENESULFONATE ( molecular structure lightbox
CAS RN: 3695-68-9

L-SERINE BENZYL ESTER BENZENESULFONATE (

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Batchno.20250806 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS3695-68-9
  • Purity/Analytical Methods: >99.0%
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3695-68-9 / benzenesulfonic acid;benzyl 2-amino-3-hydroxypropanoate

Standard CAS: 3695-68-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3695-68-9
Multi CAS
Yes
Molecular Formula
C16H19NO6S
Molecular Weight
353.400000
Exact Mass
353.093309
InChI
InChI=1S/C10H13NO3.C6H6O3S/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;7-10(8,9)6-4-2-1-3-5-6/h1-5,9,12H,6-7,11H2;1-5H,(H,7,8,9)/t9-;/m0./s1
InChIKey
AJKFQGHWMCPNTI-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
87.56
TPSA
126.92

LogP / Solubility

WLOGP
0.98
MLOGP
0.88
XLogP3
0.98
Consensus LogP
0.95
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-4.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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