CAS RN: 20853-07-0
Protoaescigenin
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS20853-07-0
- Purity/Analytical Methods: >99.0%
20853-07-0 / (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Basic Information
CAS
20853-07-0
Multi CAS
No
Molecular Formula
C30H50O6
Molecular Weight
506.700000
Exact Mass
506.360739
SMILES
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)CO)O
InChI
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1
InChIKey
VKJLHZZPVLQJKG-JAGYOTNFSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
6
Molar refractivity
137.71
TPSA
121.38
LogP / Solubility
WLOGP
3.03
MLOGP
2.7
XLogP3
4
Consensus LogP
3.24
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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