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CAS 87655-21-8 (S)-(+)-3-Hydroxy-2,2-dimethylcyclohexanone molecular structure lightbox
CAS RN: 87655-21-8

(S)-(+)-3-Hydroxy-2,2-dimethylcyclohexanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: ICTH0887
  • Purity/Analytical Methods: >95.0%(GC)
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87655-21-8 / (3S)-3-hydroxy-2,2-dimethylcyclohexan-1-one

Standard CAS: 87655-21-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87655-21-8
Multi CAS
Yes
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
InChI
InChI=1S/C8H14O2/c1-8(2)6(9)4-3-5-7(8)10/h6,9H,3-5H2,1-2H3/t6-/m0/s1
InChIKey
MAGFJLNBFXFQGX-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.65
TPSA
37.3

LogP / Solubility

WLOGP
1.13
MLOGP
0.98
XLogP3
0.7
Consensus LogP
0.94
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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