CAS RN: 127681-58-7
9alpha,11-Dihydroxydrim-7-en-6-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS127681-58-7
- Purity/Analytical Methods: >99.0%
127681-58-7 / (4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
Basic Information
CAS
127681-58-7
Multi CAS
No
Molecular Formula
C15H24O3
Molecular Weight
252.350000
Exact Mass
252.172545
SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(CCCC2(C)C)C
InChI
InChI=1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14-,15+/m0/s1
InChIKey
CKASNEFFHUIZEG-AEGPPILISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.03
TPSA
57.53
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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