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[ CAS No. 70662-93-0 ] {[proInfo.proName]}

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Chemical Structure| 70662-93-0
Chemical Structure| 70662-93-0
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Product Details of [ 70662-93-0 ]

CAS No. :70662-93-0 MDL No. :MFCD24368250
Formula : C6H5ClN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ATBCOWHAVCMDEN-UHFFFAOYSA-N
M.W :188.57 Pubchem ID :12482334
Synonyms :

Calculated chemistry of [ 70662-93-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.34
TPSA : 72.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.54 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.51 mg/ml ; 0.008 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 3.19 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 70662-93-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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