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CAS 37794-29-9 (1S,2R,3R,8S)-4-Bromocubane-1-carboxylic acid molecular structure lightbox
CAS RN: 37794-29-9

(1S,2R,3R,8S)-4-Bromocubane-1-carboxylic acid

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  • Product code: starshine_CAS37794-29-9
  • Purity/Analytical Methods: >99.0%
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37794-29-9 / 4-bromocubane-1-carboxylic acid

Standard CAS: 37794-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37794-29-9
Multi CAS
No
Molecular Formula
C9H7BRO2
Molecular Weight
227.050000
Exact Mass
225.962940
InChI
InChI=1S/C9H7BrO2/c10-9-4-1-5(9)3-6(9)2(4)8(1,3)7(11)12/h1-6H,(H,11,12)
InChIKey
AKHPZYGHNKTNFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.67
TPSA
37.3

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.6
Consensus LogP
0.8
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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