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CAS 145841-10-7 Sch-42495 (racemate) molecular structure lightbox
CAS RN: 145841-10-7

Sch-42495 (racemate)

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Batchno.20250830 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS145841-10-7
  • Purity/Analytical Methods: >99.0%
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145841-10-7 / ethyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoate

Standard CAS: 145841-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145841-10-7
Multi CAS
No
Molecular Formula
C20H29NO4S2
Molecular Weight
411.600000
Exact Mass
411.153801
SMILES
CCOC(=O)[C@H](CCSC)NC(=O)C(CC1=CC=CC=C1C)CSC(=O)C
InChI
InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17?,18-/m0/s1
InChIKey
ZVQXPUMRSJGLSF-ZVAWYAOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
113.07
TPSA
72.47

LogP / Solubility

WLOGP
3.23
MLOGP
2.87
XLogP3
3.6
Consensus LogP
3.23
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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