CAS RN: 3391-90-0
S-(-)-PULEGONE
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS3391-90-0
- Purity/Analytical Methods: >99.0%
3391-90-0 / 5-methyl-2-propan-2-ylidenecyclohexan-1-one
Basic Information
CAS
3391-90-0
Multi CAS
Yes
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKey
NZGWDASTMWDZIW-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.7
H-bond acceptors
1
Molar refractivity
46.4
TPSA
17.07
LogP / Solubility
WLOGP
2.71
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-1.72
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
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