CAS RN: 530-53-0
2,3-trimethylene-4-quinazolone
Product Availability
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS530-53-0
- Purity/Analytical Methods: >99.0%
530-53-0 / 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Basic Information
CAS
530-53-0
Multi CAS
Yes
Molecular Formula
C11H10N2O
Molecular Weight
186.210000
Exact Mass
186.079313
InChI
InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
InChIKey
VARHXCYGZKSOOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.27
H-bond acceptors
3
Molar refractivity
54.32
TPSA
34.89
LogP / Solubility
WLOGP
1.34
MLOGP
1.18
XLogP3
0.9
Consensus LogP
1.14
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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