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[ CAS No. 1190321-49-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1190321-49-3
Chemical Structure| 1190321-49-3
Chemical Structure| 1190321-49-3
Structure of 1190321-49-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1190321-49-3 ]

CAS No. :1190321-49-3 MDL No. :MFCD12963479
Formula : C9H7ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JDGXCXNGYUXAOY-UHFFFAOYSA-N
M.W : 210.62 Pubchem ID :53412957
Synonyms :

Calculated chemistry of [ 1190321-49-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 54.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 1.79
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.508 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.576 mg/ml ; 0.00273 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0517 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1190321-49-3 ]

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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