CAS RN: 1628502-91-9
MW-150
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1628502-91-9
- Purity/Analytical Methods: >99.0%
1628502-91-9 / 6-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-4-pyridin-4-ylpyridazine
Basic Information
CAS
1628502-91-9
Multi CAS
No
Molecular Formula
C24H23N5
Molecular Weight
381.500000
Exact Mass
381.195346
SMILES
CN1CCN(CC1)C2=NN=C(C(=C2)C3=CC=NC=C3)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3
InChIKey
CIIVUDIZZJLXCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
117.92
TPSA
45.15
LogP / Solubility
WLOGP
4.11
MLOGP
3.64
XLogP3
3.6
Consensus LogP
3.78
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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