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CAS 466-07-9 NERIIFOLIN molecular structure lightbox
CAS RN: 466-07-9

NERIIFOLIN

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Batchno.20251018 1mg Out of stock Inquiry
  • Product code: starshine_CAS466-07-9
  • Purity/Analytical Methods: >99.0%
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466-07-9 / 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 466-07-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466-07-9
Multi CAS
Yes
Molecular Formula
C30H46O8
Molecular Weight
534.700000
Exact Mass
534.319268
InChI
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3
InChIKey
VPUNMTHWNSJUOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
137.74
TPSA
114.68

LogP / Solubility

WLOGP
3.11
MLOGP
2.78
XLogP3
2.1
Consensus LogP
2.66
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.2
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)
-3.77

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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