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CAS 1480744-38-4 Urea, N’-[cis-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl- molecular structure lightbox
CAS RN: 1480744-38-4

Urea, N’-[cis-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethyl-

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  • Product code: starshine_CAS1480744-38-4
  • Purity/Analytical Methods: >99.0%
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1480744-38-4 / 3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea

Standard CAS: 1480744-38-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1480744-38-4
Multi CAS
No
Molecular Formula
C21H32Cl2N4O
Molecular Weight
427.400000
Exact Mass
426.195317
SMILES
CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
InChIKey
KPWSJANDNDDRMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.7
TPSA
38.82

LogP / Solubility

WLOGP
4.34
MLOGP
3.84
XLogP3
4.3
Consensus LogP
4.16
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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