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CAS 96149-00-7 1,2-CYCLOPROPANEDICARBOXYLIC ACID BIS [(1R, 2S, 5R)]-5-METHYL-2-(1-METHYLETHYL) molecular structure lightbox
CAS RN: 96149-00-7

1,2-CYCLOPROPANEDICARBOXYLIC ACID BIS [(1R, 2S, 5R)]-5-METHYL-2-(1-METHYLETHYL)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96149-00-7
  • Purity/Analytical Methods: >99.0%
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96149-00-7 / trans-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-cyclopropane-1,2-dicarboxylate

Standard CAS: 96149-00-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96149-00-7
Multi CAS
Yes
Molecular Formula
C25H42O4
Molecular Weight
406.600000
Exact Mass
406.308310
InChI
InChI=1S/C25H42O4/c1-14(2)18-9-7-16(5)11-22(18)28-24(26)20-13-21(20)25(27)29-23-12-17(6)8-10-19(23)15(3)4/h14-23H,7-13H2,1-6H3/t16-,17-,18+,19+,20+,21+,22-,23-/m1/s1
InChIKey
OKUZYZZYXCUVKO-PKZPLIPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.92
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
114.04
TPSA
52.6

LogP / Solubility

WLOGP
5.63
MLOGP
4.98
XLogP3
7
Consensus LogP
5.87
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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