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[ CAS No. 197774-71-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 197774-71-3
Chemical Structure| 197774-71-3
Chemical Structure| 197774-71-3
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Product Details of [ 197774-71-3 ]

CAS No. :197774-71-3 MDL No. :MFCD06411251
Formula : C10H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DEZPLIJUGSJTCE-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :1519377
Synonyms :

Calculated chemistry of [ 197774-71-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.98
TPSA : 65.98 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.95
Solubility : 2.09 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.3 mg/ml ; 0.0175 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.14 mg/ml ; 0.000745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 197774-71-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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