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CAS 943516-64-1 (1R,2S,5S)-Methyl 6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (2S,3S)-2,3-bis(4-Methylbenzoyloxy)succinate molecular structure lightbox
CAS RN: 943516-64-1

(1R,2S,5S)-Methyl 6,6-diMethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (2S,3S)-2,3-bis(4-Methylbenzoyloxy)succinate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS943516-64-1
  • Purity/Analytical Methods: >99.0%
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943516-64-1 / (2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

Standard CAS: 943516-64-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
943516-64-1
Multi CAS
Yes
Molecular Formula
C29H33NO10
Molecular Weight
555.600000
Exact Mass
555.210446
InChI
InChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10H,4H2,1-3H3/t15-,16-;5-,6-,7-/m00/s1
InChIKey
ZCWNEOMYLIMELB-HUYFKMRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
140.6
TPSA
165.53

LogP / Solubility

WLOGP
2.63
MLOGP
2.35
XLogP3
2.63
Consensus LogP
2.54
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
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)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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