CAS RN: 18741-24-7
3-PHENYL-2-THIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS18741-24-7
- Purity/Analytical Methods: >99.0%
18741-24-7 / 3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
Basic Information
CAS
18741-24-7
Multi CAS
No
Molecular Formula
C14H10N2OS
Molecular Weight
254.310000
Exact Mass
254.051384
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3NC2=S
InChI
InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)
InChIKey
CRGOYNYLYMPGKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.73
TPSA
37.79
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.11
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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