CAS RN: 2247919-28-2
AAPK-25
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS2247919-28-2
- Purity/Analytical Methods: >99.0%
2247919-28-2 / 6-[(3,4-dichlorobenzoyl)amino]-N-(1,3-thiazol-2-yl)naphthalene-2-carboxamide
Basic Information
CAS
2247919-28-2
Multi CAS
No
Molecular Formula
C21H13Cl2N3O2S
Molecular Weight
442.300000
Exact Mass
441.010553
SMILES
C1=CC2=C(C=CC(=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl)C=C1C(=O)NC4=NC=CS4
InChI
InChI=1S/C21H13Cl2N3O2S/c22-17-6-4-15(11-18(17)23)19(27)25-16-5-3-12-9-14(2-1-13(12)10-16)20(28)26-21-24-7-8-29-21/h1-11H,(H,25,27)(H,24,26,28)
InChIKey
MRITYVDXXFOOAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
118.43
TPSA
71.09
LogP / Solubility
WLOGP
6.11
MLOGP
5.4
XLogP3
5.5
Consensus LogP
5.67
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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