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CAS 1338824-21-7 ML224 molecular structure lightbox
CAS RN: 1338824-21-7

ML224

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  • Product code: starshine_CAS1338824-21-7
  • Purity/Analytical Methods: >99.0%
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1338824-21-7 / N-[4-[[5-[3-(furan-2-ylmethyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]-3,5-dimethylphenyl]acetamide

Standard CAS: 1338824-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338824-21-7
Multi CAS
No
Molecular Formula
C31H31N3O5
Molecular Weight
525.600000
Exact Mass
525.226371
SMILES
CC1=CC(=CC(=C1OCC2=C(C=CC(=C2)C3NC4=CC=CC=C4C(=O)N3CC5=CC=CO5)OC)C)NC(=O)C
InChI
InChI=1S/C31H31N3O5/c1-19-14-24(32-21(3)35)15-20(2)29(19)39-18-23-16-22(11-12-28(23)37-4)30-33-27-10-6-5-9-26(27)31(36)34(30)17-25-8-7-13-38-25/h5-16,30,33H,17-18H2,1-4H3,(H,32,35)
InChIKey
BFTSWGYWHRJVNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
23
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
148.93
TPSA
93.04

LogP / Solubility

WLOGP
6.21
MLOGP
5.5
XLogP3
4.7
Consensus LogP
5.47
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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