CAS RN: 884091-45-6
Cyclopropanemethanol, 2,2-dimethyl-1-(4-methylphenyl)-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS884091-45-6
- Purity/Analytical Methods: >99.0%
884091-45-6 / [2,2-dimethyl-1-(4-methylphenyl)cyclopropyl]methanol
Basic Information
CAS
884091-45-6
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
InChI
InChI=1S/C13H18O/c1-10-4-6-11(7-5-10)13(9-14)8-12(13,2)3/h4-7,14H,8-9H2,1-3H3
InChIKey
BRBGRTZARJTVKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.34
TPSA
20.23
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
3
Consensus LogP
2.67
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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
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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