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CAS 1799753-84-6 BAY-876 molecular structure lightbox
CAS RN: 1799753-84-6

BAY-876

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  • Product code: starshine_CAS1799753-84-6
  • Purity/Analytical Methods: >99.0%
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1799753-84-6 / 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

Standard CAS: 1799753-84-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1799753-84-6
Multi CAS
No
Molecular Formula
C24H16F4N6O2
Molecular Weight
496.400000
Exact Mass
496.127086
SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)C#N)C(F)(F)F)NC(=O)C3=CC(=NC4=C3C=CC(=C4)F)C(=O)N
InChI
InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)
InChIKey
BKLJDIJJOOQUFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
120.4
TPSA
126.69

LogP / Solubility

WLOGP
4.17
MLOGP
3.7
XLogP3
3.3
Consensus LogP
3.72
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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