CAS RN: 124961-66-6
Ajugacumbin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS124961-66-6
- Purity/Analytical Methods: >99.0%
124961-66-6 / [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
Basic Information
CAS
124961-66-6
Multi CAS
No
Molecular Formula
C27H38O7
Molecular Weight
474.600000
Exact Mass
474.261754
SMILES
C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4
InChI
InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
InChIKey
TWZAPYCYRPQAOD-PIJHPVSDSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.74
Rotatable bonds
7
H-bond acceptors
7
Molar refractivity
124.57
TPSA
91.43
LogP / Solubility
WLOGP
4.29
MLOGP
3.81
XLogP3
4.1
Consensus LogP
4.07
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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