CAS RN: 20287-37-0
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- Product code: starshine_CAS20287-37-0
- Purity/Analytical Methods: >99.0%
20287-37-0 / 7-chloro-4-oxo-2-phenyl-2,3-dihydro-1H-quinazoline-6-sulfonamide
Basic Information
CAS
20287-37-0
Multi CAS
No
Molecular Formula
C14H12ClN3O3S
Molecular Weight
337.800000
Exact Mass
337.028790
SMILES
C1=CC=C(C=C1)C2NC3=CC(=C(C=C3C(=O)N2)S(=O)(=O)N)Cl
InChI
InChI=1S/C14H12ClN3O3S/c15-10-7-11-9(6-12(10)22(16,20)21)14(19)18-13(17-11)8-4-2-1-3-5-8/h1-7,13,17H,(H,18,19)(H2,16,20,21)
InChIKey
DBDTUXMDTSTPQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
83.1
TPSA
101.29
LogP / Solubility
WLOGP
1.84
MLOGP
1.64
XLogP3
1.8
Consensus LogP
1.76
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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