CAS RN: 2436747-44-1
Bobcat339 hydrochloride
Product Availability
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5 package records2 with current stock1 grade group
- Product code: starshine_CAS2436747-44-1
- Purity/Analytical Methods: >99.0%
2436747-44-1 / 4-amino-5-chloro-1-(3-phenylphenyl)pyrimidin-2-one;hydrochloride
Basic Information
CAS
2436747-44-1
Multi CAS
No
Molecular Formula
C16H13Cl2N3O
Molecular Weight
334.200000
Exact Mass
333.043567
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)N3C=C(C(=NC3=O)N)Cl.Cl
InChI
InChI=1S/C16H12ClN3O.ClH/c17-14-10-20(16(21)19-15(14)18)13-8-4-7-12(9-13)11-5-2-1-3-6-11;/h1-10H,(H2,18,19,21);1H
InChIKey
ZOMPKMMOPYMRIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.94
TPSA
60.91
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
3.56
Consensus LogP
3.42
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-2.23
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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