![CAS 2041072-41-5 4(3H)-Quinazolinone, 2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2041072-41-5.png)
CAS RN: 2041072-41-5
4(3H)-Quinazolinone, 2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)-
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2041072-41-5
- Purity/Analytical Methods: >99.0%
2041072-41-5 / 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
Basic Information
CAS
2041072-41-5
Multi CAS
No
Molecular Formula
C23H18N2O4
Molecular Weight
386.400000
Exact Mass
386.126657
SMILES
COC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C23H18N2O4/c1-29-21-9-5-4-8-18(21)25-22(13-11-15-10-12-19(26)20(27)14-15)24-17-7-3-2-6-16(17)23(25)28/h2-14,26-27H,1H3/b13-11+
InChIKey
OTKDKQJFWIGZLU-ACCUITESSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.59
TPSA
84.58
LogP / Solubility
WLOGP
3.98
MLOGP
3.52
XLogP3
3.8
Consensus LogP
3.77
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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