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CAS 936-03-8 Cyclohexanecarboxylic acid, 2-hydroxy-, methyl ester, cis- molecular structure lightbox
CAS RN: 936-03-8

Cyclohexanecarboxylic acid, 2-hydroxy-, methyl ester, cis-

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  • Product code: starshine_CAS936-03-8
  • Purity/Analytical Methods: >99.0%
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936-03-8 / methyl 2-hydroxycyclohexane-1-carboxylate

Standard CAS: 936-03-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
936-03-8
Multi CAS
Yes
Molecular Formula
C8H14O3
Molecular Weight
158.190000
Exact Mass
158.094294
InChI
InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6-7,9H,2-5H2,1H3
InChIKey
IAJQZEQYGUQTQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.98
TPSA
46.53

LogP / Solubility

WLOGP
0.71
MLOGP
0.62
XLogP3
1.4
Consensus LogP
0.91
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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