CAS RN: 1453-93-6
Protopanaxatriol
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS1453-93-6
- Purity/Analytical Methods: >99.0%
1453-93-6 / (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Basic Information
CAS
1453-93-6
Multi CAS
No
Molecular Formula
C30H52O4
Molecular Weight
476.700000
Exact Mass
476.386560
SMILES
CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C
InChI
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
InChIKey
SHCBCKBYTHZQGZ-DLHMIPLTSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
137.07
TPSA
80.92
LogP / Solubility
WLOGP
5.47
MLOGP
4.85
XLogP3
5.9
Consensus LogP
5.41
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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- Product Code: starshine_CAS1453-97-0
- Purity/Analytical method: >99.0%
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