CAS RN: 84847-50-7
Vasicilone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS84847-50-7
- Purity/Analytical Methods: >99.0%
84847-50-7 / (3S)-3,7-dihydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Basic Information
CAS
84847-50-7
Multi CAS
Yes
Molecular Formula
C11H10N2O3
Molecular Weight
218.210000
Exact Mass
218.069142
InChI
InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1
InChIKey
MKNHUAILAQZBTQ-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.27
H-bond acceptors
5
H-bond donors
2
Molar refractivity
57.24
TPSA
75.35
LogP / Solubility
WLOGP
0.54
MLOGP
0.48
Consensus LogP
0.34
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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