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CAS 942285-55-4 P11 molecular structure lightbox
CAS RN: 942285-55-4

P11

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS942285-55-4
  • Purity/Analytical Methods: >99.0%
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942285-55-4 / (2S,6S)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

Standard CAS: 942285-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
942285-55-4
Multi CAS
Yes
Molecular Formula
C30H33NO4S
Molecular Weight
503.700000
Exact Mass
503.213030
InChI
InChI=1S/C30H33NO4S/c1-20-6-10-22(11-7-20)27-19-18-26(29(32)33)28(23-12-14-24(15-13-23)30(3,4)5)31(27)36(34,35)25-16-8-21(2)9-17-25/h6-18,27-28H,19H2,1-5H3,(H,32,33)/t27-,28-/m0/s1
InChIKey
KUBDPRSHRVANQQ-NSOVKSMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.34
TPSA
74.68

LogP / Solubility

WLOGP
6.49
MLOGP
5.75
XLogP3
6.6
Consensus LogP
6.28
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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