CAS RN: 445493-23-2
11107B
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS445493-23-2
- Purity/Analytical Methods: >99.0%
445493-23-2 / [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
Basic Information
CAS
445493-23-2
Multi CAS
Yes
Molecular Formula
C30H48O8
Molecular Weight
536.700000
Exact Mass
536.334918
InChI
InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1
InChIKey
SDOUORKJIJYJNW-QHOUZYGJSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.73
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
145.02
TPSA
125.82
LogP / Solubility
WLOGP
4.02
MLOGP
3.58
XLogP3
4.2
Consensus LogP
3.93
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
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
10
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