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CAS 1693734-80-3 NPX809 molecular structure lightbox
CAS RN: 1693734-80-3

NPX809

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6 package records6 with current stock1 grade group
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Batchno.20250129 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1693734-80-3
  • Purity/Analytical Methods: >99.0%
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1693734-80-3 / N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide

Standard CAS: 1693734-80-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1693734-80-3
Multi CAS
No
Molecular Formula
C32H32FN5O4
Molecular Weight
569.600000
Exact Mass
569.243833
SMILES
CCN1CCN(CC1)CC2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC6=C(C=C5)OCCO6)F
InChI
InChI=1S/C32H32FN5O4/c1-2-37-11-13-38(14-12-37)20-25-6-3-21-17-22(4-9-27(21)34-25)32(40)36-28-19-24(7-8-26(28)33)35-31(39)23-5-10-29-30(18-23)42-16-15-41-29/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)
InChIKey
UBALMDIKIGDHJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
158.87
TPSA
96.03

LogP / Solubility

WLOGP
4.79
MLOGP
4.26
XLogP3
3.7
Consensus LogP
4.25
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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