CAS RN: 1806-98-0
C11237
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1806-98-0
- Purity/Analytical Methods: >99.0%
1806-98-0 / (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Basic Information
CAS
1806-98-0
Multi CAS
No
Molecular Formula
C24H32O8
Molecular Weight
448.500000
Exact Mass
448.209718
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
MTKNDAQYHASLID-QXYWQCSFSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
5
Molar refractivity
111.91
TPSA
136.68
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
2.7
Consensus LogP
1.87
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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- Product Code: starshine_CAS1807-55-2
- Purity/Analytical method: >99.0%
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