CAS RN: 29070-92-6
Pachymic acid
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS29070-92-6
- Purity/Analytical Methods: >99.0%
29070-92-6 / (2S)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Basic Information
CAS
29070-92-6
Multi CAS
Yes
Molecular Formula
C33H52O5
Molecular Weight
528.800000
Exact Mass
528.381475
InChI
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25+,26-,27-,28-,31+,32+,33-/m0/s1
InChIKey
VDYCLYGKCGVBHN-IPDKDDSOSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.82
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
150.33
TPSA
83.83
LogP / Solubility
WLOGP
7.33
MLOGP
6.49
XLogP3
7.2
Consensus LogP
7.01
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.74
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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- Purity/Analytical method: >99.0%
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