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CAS 146362-70-1 SR 48692 molecular structure lightbox
CAS RN: 146362-70-1

SR 48692

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250314 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS146362-70-1
  • Purity/Analytical Methods: >99.0%
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146362-70-1 / 2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

Standard CAS: 146362-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
146362-70-1
Multi CAS
No
Molecular Formula
C32H31ClN4O5
Molecular Weight
587.100000
Exact Mass
586.198298
SMILES
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O
InChI
InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
InChIKey
DYLJVOXRWLXDIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
157.29
TPSA
115.57

LogP / Solubility

WLOGP
5.77
MLOGP
5.12
XLogP3
5.8
Consensus LogP
5.56
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

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