CAS RN: 1429192-00-6
2,3-Dihydro-2-(5-methyl-2-thienyl)-3-phenyl-4(1H)-quinazolinone
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS1429192-00-6
- Purity/Analytical Methods: >99.0%
1429192-00-6 / 2-(5-methylthiophen-2-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
Basic Information
CAS
1429192-00-6
Multi CAS
No
Molecular Formula
C19H16N2OS
Molecular Weight
320.400000
Exact Mass
320.098334
SMILES
CC1=CC=C(S1)C2NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C19H16N2OS/c1-13-11-12-17(23-13)18-20-16-10-6-5-9-15(16)19(22)21(18)14-7-3-2-4-8-14/h2-12,18,20H,1H3
InChIKey
BOAPXDSRULBILC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.11
TPSA
32.34
LogP / Solubility
WLOGP
4.83
MLOGP
4.26
XLogP3
4.4
Consensus LogP
4.5
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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