CAS RN: 4031-55-4
p-Menth-1-ene-3,6-diol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS4031-55-4
- Purity/Analytical Methods: >99.0%
4031-55-4 / (1S,4R,5R)-2-methyl-5-propan-2-ylcyclohex-2-ene-1,4-diol
Basic Information
CAS
4031-55-4
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8-12H,5H2,1-3H3
InChIKey
CDEBGVXOFDWUAF-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
48.72
TPSA
40.46
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1
Consensus LogP
1.17
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.81
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
3
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