CAS RN: 2630-64-0
(1R,2s,3S)-Cyclohexane-1,2,3-triol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260123 | 5g | Out of stock | 8-10 business days | Inquiry |
2630-64-0 / cis-(1R,3S)-cyclohexane-1,2,3-triol
(1R,2s,3S)-Cyclohexane-1,2,3-triol | SCHEMBL13308166 | SCHEMBL19420458
Basic Information
CAS
2630-64-0
Multi CAS
No
Molecular Formula
C6H12O3
Molecular Weight
132.160000
Exact Mass
132.078644
SMILES
C1CC(C(C(C1)O)O)O
InChI
InChI=1S/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5+,6?
InChIKey
IZSANPWSFUSNMY-XEAPYIEGSA-N
Synonyms
(1R,2s,3S)-Cyclohexane-1,2,3-triol
SCHEMBL13308166
SCHEMBL19420458
MFCD30172961
SY465957
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
31.87
TPSA
60.69
LogP / Solubility
WLOGP
-0.75
MLOGP
-0.67
XLogP3
-0.7
Consensus LogP
-0.71
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.1
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.06
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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