CAS RN: 823178-43-4
ANAGRELIDE HCL MONOHYDRATE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS823178-43-4
- Purity/Analytical Methods: >99.0%
823178-43-4 / 6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrate;hydrochloride
Basic Information
CAS
823178-43-4
Multi CAS
No
Molecular Formula
C10H10CL3N3O2
Molecular Weight
310.600000
Exact Mass
308.983860
InChI
InChI=1S/C10H7Cl2N3O.ClH.H2O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;;/h1-2H,3-4H2,(H,13,14,16);1H;1H2
InChIKey
YLFXXKJQBOJJIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.97
TPSA
76.2
LogP / Solubility
WLOGP
1.52
MLOGP
1.35
XLogP3
1.52
Consensus LogP
1.46
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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