CAS RN: 1609564-75-1

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  • Product code: starshine_CAS1609564-75-1
  • Purity/Analytical Methods: >99.0%
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1609564-75-1 / 1-[(3-methoxyphenyl)methyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide

Standard CAS: 1609564-75-1 Multi CAS: No

Basic Information

CAS
1609564-75-1
Multi CAS
No
Molecular Formula
C30H32N4O5S
Molecular Weight
560.700000
Exact Mass
560.209341
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C(=O)NC3=CC(=C(C=C3)C)S(=O)(=O)N4CCOCC4)CC5=CC(=CC=C5)OC
InChI
InChI=1S/C30H32N4O5S/c1-21-7-10-24(11-8-21)29-27(20-33(32-29)19-23-5-4-6-26(17-23)38-3)30(35)31-25-12-9-22(2)28(18-25)40(36,37)34-13-15-39-16-14-34/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,31,35)
InChIKey
KQSPAAPFKIEUGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
153.21
TPSA
102.76

LogP / Solubility

WLOGP
4.5
MLOGP
4
XLogP3
3.8
Consensus LogP
4.1
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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