CAS RN: 22841-42-5
9-Epiblumel B
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS22841-42-5
- Purity/Analytical Methods: >99.0%
22841-42-5 / 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
Basic Information
CAS
22841-42-5
Multi CAS
No
Molecular Formula
C13H22O3
Molecular Weight
226.310000
Exact Mass
226.156895
SMILES
CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
InChI
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3
InChIKey
CWOFGGNDZOPNFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.03
TPSA
57.53
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
0.8
Consensus LogP
1.41
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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