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[ CAS No. 280744-09-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 280744-09-4
Chemical Structure| 280744-09-4
Structure of 280744-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 280744-09-4 ]

CAS No. :280744-09-4 MDL No. :
Formula : C19H12Cl2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JCSGFHVFHSKIJH-UHFFFAOYSA-N
M.W : 371.22 Pubchem ID :176158
Synonyms :
Chemical Name :3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Calculated chemistry of [ 280744-09-4 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.05
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.21
TPSA : 51.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 3.67
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 4.59
Consensus Log Po/w : 3.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00456 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble
Log S (Ali) : -4.67
Solubility : 0.00791 mg/ml ; 0.0000213 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.45
Solubility : 0.0000132 mg/ml ; 0.0000000356 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.99

Safety of [ 280744-09-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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