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CAS 183499-56-1 L-778123 Dihydrochloride molecular structure lightbox
CAS RN: 183499-56-1

L-778123 Dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 5mg Out of stock 30 business days Inquiry
  • Product code: ICTL0337
  • Purity/Analytical Methods: >98.0%(HPLC)
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183499-56-1 / 4-[[5-[[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;dihydrochloride

Standard CAS: 183499-56-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
183499-56-1
Multi CAS
No
Molecular Formula
C22H22Cl3N5O
Molecular Weight
478.800000
Exact Mass
477.088993
SMILES
C1CN(C(=O)CN1CC2=CN=CN2CC3=CC=C(C=C3)C#N)C4=CC(=CC=C4)Cl.Cl.Cl
InChI
InChI=1S/C22H20ClN5O.2ClH/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18;;/h1-7,10,12,16H,8-9,13-15H2;2*1H
InChIKey
XNGJWEBJQJQXQR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
126.06
TPSA
65.16

LogP / Solubility

WLOGP
4.15
MLOGP
3.68
XLogP3
4.15
Consensus LogP
3.99
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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