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CAS 5066-78-4 CHASMANINE molecular structure lightbox
CAS RN: 5066-78-4

CHASMANINE

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  • Product code: starshine_CAS5066-78-4
  • Purity/Analytical Methods: >99.0%
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5066-78-4 / 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

Standard CAS: 5066-78-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5066-78-4
Multi CAS
Yes
Molecular Formula
C25H41NO6
Molecular Weight
451.600000
Exact Mass
451.293388
InChI
InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1
InChIKey
DBODJJZRZFZBBD-RIVIBFSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
117.04
TPSA
80.62

LogP / Solubility

WLOGP
1.16
MLOGP
1.05
XLogP3
0.5
Consensus LogP
0.9
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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