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[ CAS No. 98436-83-0 ] {[proInfo.proName]}

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Chemical Structure| 98436-83-0
Chemical Structure| 98436-83-0
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Product Details of [ 98436-83-0 ]

CAS No. :98436-83-0 MDL No. :MFCD07367924
Formula : C8H6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RWTWEJPTYZWMEY-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :29921661
Synonyms :

Calculated chemistry of [ 98436-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.23
TPSA : 62.98 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : -0.28
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.75 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 1.6 mg/ml ; 0.00989 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.08 mg/ml ; 0.00665 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 98436-83-0 ]

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