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CAS 112415-83-5 soluflazine molecular structure lightbox
CAS RN: 112415-83-5

soluflazine

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  • Product code: starshine_CAS112415-83-5
  • Purity/Analytical Methods: >99.0%
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112415-83-5 / 4-[2-(2,6-dichloroanilino)-2-oxoethyl]-1-[4-(4-fluorophenyl)-4-pyridin-3-ylbutyl]piperazine-2-carboxamide;dihydrochloride

R 64719 | EX-A6008

Standard CAS: 112415-83-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112415-83-5
Multi CAS
Yes
Molecular Formula
C28H32Cl4FN5O2
Molecular Weight
631.400000
Exact Mass
631.126464
SMILES
C1CN(C(CN1CC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N)CCCC(C3=CC=C(C=C3)F)C4=CN=CC=C4.Cl.Cl
InChI
InChI=1S/C28H30Cl2FN5O2.2ClH/c29-23-6-1-7-24(30)27(23)34-26(37)18-35-14-15-36(25(17-35)28(32)38)13-3-5-22(20-4-2-12-33-16-20)19-8-10-21(31)11-9-19;;/h1-2,4,6-12,16,22,25H,3,5,13-15,17-18H2,(H2,32,38)(H,34,37);2*1H
InChIKey
KQZLAOQGNIIITJ-UHFFFAOYSA-N
Synonyms
R 64719 EX-A6008

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
162.3
TPSA
91.56

LogP / Solubility

WLOGP
5.39
MLOGP
4.8
XLogP3
5.39
Consensus LogP
5.19
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5

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