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[ CAS No. 1624602-30-7 ] {[proInfo.proName]}

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Chemical Structure| 1624602-30-7
Chemical Structure| 1624602-30-7
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Product Details of [ 1624602-30-7 ]

CAS No. :1624602-30-7 MDL No. :MFCD28502093
Formula : C19H16ClN5O6S Boiling Point : -
Linear Structure Formula :- InChI Key :PDQVZPPIHADUOO-UHFFFAOYSA-N
M.W : 477.88 Pubchem ID :73442847
Synonyms :
Chemical Name :7-Chloro-4-(4-((2,4-dinitrophenyl)sulfonyl)piperazin-1-yl)quinoline

Calculated chemistry of [ 1624602-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.21
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 128.47
TPSA : 153.53 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.53
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : -1.9
Consensus Log Po/w : 1.48

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.87
Solubility : 0.00642 mg/ml ; 0.0000134 mol/l
Class : Moderately soluble
Log S (Ali) : -6.12
Solubility : 0.000365 mg/ml ; 0.000000764 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00341 mg/ml ; 0.00000714 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.41

Safety of [ 1624602-30-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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