CAS RN: 443683-76-9
Alisol F 24-acetate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS443683-76-9
- Purity/Analytical Methods: >99.0%
443683-76-9 / [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,14S)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate
Basic Information
CAS
443683-76-9
Multi CAS
Yes
Molecular Formula
C32H50O6
Molecular Weight
530.700000
Exact Mass
530.360739
InChI
InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1
InChIKey
KFWYQAKZMXFEFB-XKFNBYHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
145.12
TPSA
93.06
LogP / Solubility
WLOGP
5.38
MLOGP
4.78
XLogP3
4.1
Consensus LogP
4.75
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-2.14
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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