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CAS 307986-98-7 NNC0640 molecular structure lightbox
CAS RN: 307986-98-7

NNC0640

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Batchno.20251219 10mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS307986-98-7
  • Purity/Analytical Methods: >99.0%
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307986-98-7 / 4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

Standard CAS: 307986-98-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
307986-98-7
Multi CAS
Yes
Molecular Formula
C29H31N7O4S
Molecular Weight
573.700000
Exact Mass
573.215824
InChI
InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37)
InChIKey
PPTKULJUDJWTSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
155.59
TPSA
150.04

LogP / Solubility

WLOGP
5.14
MLOGP
4.57
XLogP3
4.7
Consensus LogP
4.8
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-7.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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