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CAS 136381-85-6 SR27897 molecular structure lightbox
CAS RN: 136381-85-6

SR27897

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3 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 10mg Out of stock Inquiry
Batchno.20250807 5mg Out of stock Inquiry
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Batchno.20250904 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136381-85-6
  • Purity/Analytical Methods: >99.0%
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136381-85-6 / 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]acetic acid

Standard CAS: 136381-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136381-85-6
Multi CAS
No
Molecular Formula
C20H14ClN3O3S
Molecular Weight
411.900000
Exact Mass
411.044440
SMILES
C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
InChIKey
ILNRQFBVVQUOLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
20
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.09
TPSA
84.22

LogP / Solubility

WLOGP
4.76
MLOGP
4.21
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

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

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