CAS RN: 155348-06-4
p-Menthane-1,3,8-triol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS155348-06-4
- Purity/Analytical Methods: >99.0%
155348-06-4 / 4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
Basic Information
CAS
155348-06-4
Multi CAS
No
Molecular Formula
C10H20O3
Molecular Weight
188.260000
Exact Mass
188.141245
SMILES
CC1(CCC(C(C1)O)C(C)(C)O)O
InChI
InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)6-8(7)11/h7-8,11-13H,4-6H2,1-3H3
InChIKey
JRNAYJOJYCECDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.27
TPSA
60.69
LogP / Solubility
WLOGP
0.67
MLOGP
0.59
XLogP3
0.8
Consensus LogP
0.69
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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