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CAS 2052128-15-9 H3B-5942 molecular structure lightbox
CAS RN: 2052128-15-9

H3B-5942

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  • Product code: starshine_CAS2052128-15-9
  • Purity/Analytical Methods: >99.0%
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2052128-15-9 / (E)-4-[2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide

Standard CAS: 2052128-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2052128-15-9
Multi CAS
No
Molecular Formula
C31H34N4O2
Molecular Weight
494.600000
Exact Mass
494.268176
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCNC/C=C/C(=O)N(C)C)\C2=CC3=C(C=C2)NN=C3)/C4=CC=CC=C4
InChI
InChI=1S/C31H34N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-17,21-22,32H,4,18-20H2,1-3H3,(H,33,34)/b11-8+,31-28+
InChIKey
BYAUIDXIQATDBT-GIHLFXONSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
151.38
TPSA
70.25

LogP / Solubility

WLOGP
5.54
MLOGP
4.91
XLogP3
6.1
Consensus LogP
5.52
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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