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CAS 466-06-8 PROSCILLARIDIN A molecular structure lightbox
CAS RN: 466-06-8

PROSCILLARIDIN A

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  • Product code: starshine_CAS466-06-8
  • Purity/Analytical Methods: >99.0%
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466-06-8 / 5-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Standard CAS: 466-06-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466-06-8
Multi CAS
Yes
Molecular Formula
C30H42O8
Molecular Weight
530.600000
Exact Mass
530.287968
InChI
InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3
InChIKey
MYEJFUXQJGHEQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
138.11
TPSA
129.59

LogP / Solubility

WLOGP
3.01
MLOGP
2.69
XLogP3
1.9
Consensus LogP
2.53
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble

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)
-3.82

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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