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CAS 2230958-14-0 (S,R,S)-AHPC Hydrochloride molecular structure lightbox
CAS RN: 2230958-14-0

(S,R,S)-AHPC Hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 10mg Out of stock 8-10 business days Inquiry
  • Product code: ICTA3412
  • Purity/Analytical Methods: >98.0%(HPLC)
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2230958-14-0 / (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

Standard CAS: 2230958-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2230958-14-0
Multi CAS
No
Molecular Formula
C22H31ClN4O3S
Molecular Weight
467.000000
Exact Mass
466.180540
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)N)O.Cl
InChI
InChI=1S/C22H30N4O3S.ClH/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,24,28);1H/t16-,17+,19-;/m1./s1
InChIKey
JYRTWGCWUBURGU-MSSRUXLCSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
124.94
TPSA
108.55

LogP / Solubility

WLOGP
2.49
MLOGP
2.22
XLogP3
2.49
Consensus LogP
2.4
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

Drug-likeness / Medicinal Chemistry

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

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