CAS RN: 7372-30-7
Ursolic acid acetate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS7372-30-7
- Purity/Analytical Methods: >99.0%
7372-30-7 / 10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Basic Information
CAS
7372-30-7
Multi CAS
Yes
Molecular Formula
C32H50O4
Molecular Weight
498.700000
Exact Mass
498.370910
InChI
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)
InChIKey
PHFUCJXOLZAQNH-UHFFFAOYSA-N
Physical Properties
Melting Point
285 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.16
TPSA
63.6
LogP / Solubility
WLOGP
7.66
MLOGP
6.78
XLogP3
7.9
Consensus LogP
7.45
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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