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CAS 2002381-25-9 APS-2-79 molecular structure lightbox
CAS RN: 2002381-25-9

APS-2-79

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250202 5mg / 10mg / 25mg / 100mg / 250mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS2002381-25-9
  • Purity/Analytical Methods: >99.0%
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2002381-25-9 / 6,7-dimethoxy-N-(2-methyl-4-phenoxyphenyl)quinazolin-4-amine

Standard CAS: 2002381-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2002381-25-9
Multi CAS
No
Molecular Formula
C23H21N3O3
Molecular Weight
387.400000
Exact Mass
387.158292
SMILES
CC1=C(C=CC(=C1)OC2=CC=CC=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)
InChIKey
PEKZLFZZBGBOPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
113.62
TPSA
65.5

LogP / Solubility

WLOGP
5.49
MLOGP
4.85
XLogP3
5.3
Consensus LogP
5.21
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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