CAS RN: 1215721-40-6
CP 809101 hydrochloride
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1215721-40-6
- Purity/Analytical Methods: >99.0%
1215721-40-6 / 2-[(3-chlorophenyl)methoxy]-6-piperazin-1-ylpyrazine;hydrochloride
Basic Information
CAS
1215721-40-6
Multi CAS
No
Molecular Formula
C15H18Cl2N4O
Molecular Weight
341.200000
Exact Mass
340.085767
SMILES
C1CN(CCN1)C2=CN=CC(=N2)OCC3=CC(=CC=C3)Cl.Cl
InChI
InChI=1S/C15H17ClN4O.ClH/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20;/h1-3,8-10,17H,4-7,11H2;1H
InChIKey
NMUNRTCTDLORDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.15
TPSA
50.28
LogP / Solubility
WLOGP
2.54
MLOGP
2.25
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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