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CAS 50967-93-6 H-Pen-OH.HCl.H2O molecular structure lightbox
CAS RN: 50967-93-6

H-Pen-OH.HCl.H2O

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS50967-93-6
  • Purity/Analytical Methods: >99.0%
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50967-93-6 / (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;hydrate;hydrochloride

Standard CAS: 50967-93-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50967-93-6
Multi CAS
Yes
Molecular Formula
C5H14CLNO3S
Molecular Weight
203.690000
Exact Mass
203.038292
InChI
InChI=1S/C5H11NO2S.ClH/c1-5(2,9)3(6)4(7)8;/h3,9H,6H2,1-2H3,(H,7,8);1H/t3-;/m1./s1
InChIKey
CZDHUFYOXKHLME-AENDTGMFSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
49.54
TPSA
94.82

LogP / Solubility

WLOGP
-0.3
MLOGP
-0.26
XLogP3
-0.3
Consensus LogP
-0.29
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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