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CAS 1361504-77-9 DG172 (dihydrochloride) molecular structure lightbox
CAS RN: 1361504-77-9

DG172 (dihydrochloride)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250205 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1361504-77-9
  • Purity/Analytical Methods: >99.0%
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1361504-77-9 / (Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride

Standard CAS: 1361504-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1361504-77-9
Multi CAS
No
Molecular Formula
C20H22BrCl2N3
Molecular Weight
455.200000
Exact Mass
453.037420
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)/C=C(\C#N)/C3=CC=CC=C3Br.Cl.Cl
InChI
InChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;
InChIKey
SABUORLIDVBCPI-WTLOABTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
118.27
TPSA
30.27

LogP / Solubility

WLOGP
5.11
MLOGP
4.53
XLogP3
5.11
Consensus LogP
4.92
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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