CAS RN: 93550-95-9
Euphorbia factor L7b
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS93550-95-9
- Purity/Analytical Methods: >99.0%
93550-95-9 / [1,11-diacetyloxy-10-(acetyloxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
Basic Information
CAS
93550-95-9
Multi CAS
Yes
Molecular Formula
C33H40O9
Molecular Weight
580.700000
Exact Mass
580.267233
InChI
InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3
InChIKey
ARUXHDLPKVRONO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
9
Molar refractivity
151.83
TPSA
122.27
LogP / Solubility
WLOGP
4.78
MLOGP
4.25
XLogP3
4.6
Consensus LogP
4.54
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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