CAS RN: 1175543-03-9
2alpha,9alpha,11-Trihydroxy-6-oxodrim-7-ene
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1175543-03-9
- Purity/Analytical Methods: >99.0%
1175543-03-9 / (4R,4aS,6S,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one | 2|A,9|A,11-Trihydroxy-6-oxodrim-7-ene | Compound NP-000704
Basic Information
CAS
1175543-03-9
Multi CAS
Yes
Molecular Formula
C15H24O4
Molecular Weight
268.350000
Exact Mass
268.167459
SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12-,14-,15+/m0/s1
InChIKey
MMMVWBXLRFTTSV-HQRZJTNHSA-N
Synonyms
4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
2|A,9|A,11-Trihydroxy-6-oxodrim-7-ene
Compound NP-000704
MEGxm0_000031
ACon0_000573
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.42
TPSA
77.76
LogP / Solubility
WLOGP
1.04
MLOGP
0.93
XLogP3
0.2
Consensus LogP
0.72
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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