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CAS 13408-56-5 PONASTERONE A molecular structure lightbox
CAS RN: 13408-56-5

PONASTERONE A

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  • Product code: starshine_CAS13408-56-5
  • Purity/Analytical Methods: >99.0%
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13408-56-5 / (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Standard CAS: 13408-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13408-56-5
Multi CAS
No
Molecular Formula
C27H44O6
Molecular Weight
464.600000
Exact Mass
464.313789
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
PJYYBCXMCWDUAZ-JJJZTNILSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
5
Molar refractivity
125.14
TPSA
118.22

LogP / Solubility

WLOGP
2.74
MLOGP
2.44
XLogP3
1.9
Consensus LogP
2.36
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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