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CAS 287206-61-5 MA 2029 molecular structure lightbox
CAS RN: 287206-61-5

MA 2029

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  • Product code: starshine_CAS287206-61-5
  • Purity/Analytical Methods: >99.0%
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287206-61-5 / N-[1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-yl]-N-ethyl-2-[[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-methylamino]-3-methylbutanamide

Standard CAS: 287206-61-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
287206-61-5
Multi CAS
Yes
Molecular Formula
C31H45FN4O4
Molecular Weight
556.700000
Exact Mass
556.342484
InChI
InChI=1S/C31H45FN4O4/c1-9-36(25(28(33)38)18-21-12-15-26(37)23(16-21)31(4,5)6)30(40)27(19(2)3)35(8)29(39)24(34-7)17-20-10-13-22(32)14-11-20/h10-16,19,24-25,27,34,37H,9,17-18H2,1-8H3,(H2,33,38)
InChIKey
ICPPWQXZQLTSDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
155.23
TPSA
115.97

LogP / Solubility

WLOGP
3.39
MLOGP
3.02
XLogP3
4.9
Consensus LogP
3.77
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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