CAS RN: 57457-97-3
p-Menth-8-ene-1,2-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS57457-97-3
- Purity/Analytical Methods: >99.0%
57457-97-3 / 5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
Basic Information
CAS
57457-97-3
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3
InChIKey
WKZWTZTZWGWEGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.79
TPSA
40.46
LogP / Solubility
WLOGP
1.47
MLOGP
1.29
XLogP3
0.7
Consensus LogP
1.15
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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