CAS RN: 1463501-47-4
7-Bromo-2-mercaptoquinazolin-4(3H)-one 95+%
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1463501-47-4
- Purity/Analytical Methods: >99.0%
1463501-47-4 / 7-bromo-2-sulfanylidene-1H-quinazolin-4-one
Basic Information
CAS
1463501-47-4
Multi CAS
No
Molecular Formula
C8H5BrN2OS
Molecular Weight
257.110000
Exact Mass
255.930600
SMILES
C1=CC2=C(C=C1Br)NC(=S)NC2=O
InChI
InChI=1S/C8H5BrN2OS/c9-4-1-2-5-6(3-4)10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)
InChIKey
MWLFDIWJPMQINL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.45
TPSA
48.65
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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