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CAS 745020-66-0 NVX-207 molecular structure lightbox
CAS RN: 745020-66-0

NVX-207

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  • Product code: starshine_CAS745020-66-0
  • Purity/Analytical Methods: >99.0%
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745020-66-0 / [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Standard CAS: 745020-66-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
745020-66-0
Multi CAS
Yes
Molecular Formula
C36H59NO6
Molecular Weight
601.900000
Exact Mass
601.434239
InChI
InChI=1S/C36H59NO6/c1-22(2)24-11-16-36(30(41)42-21-35(37,19-38)20-39)18-17-33(7)25(29(24)36)9-10-27-32(6)14-13-28(43-23(3)40)31(4,5)26(32)12-15-34(27,33)8/h24-29,38-39H,1,9-21,37H2,2-8H3/t24-,25+,26-,27+,28-,29+,32-,33+,34+,36-/m0/s1
InChIKey
KQZVSTAVTJCKDG-DRSBITMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
166.57
TPSA
119.08

LogP / Solubility

WLOGP
5.8
MLOGP
5.15
XLogP3
6.7
Consensus LogP
5.88
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

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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