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[ CAS No. 666837-93-0 ] {[proInfo.proName]}

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Chemical Structure| 666837-93-0
Chemical Structure| 666837-93-0
Structure of 666837-93-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 666837-93-0 ]

CAS No. :666837-93-0 MDL No. :MFCD17010284
Formula : C13H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 241.25 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 666837-93-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.78
TPSA : 67.01 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 1.18 mg/ml ; 0.00488 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 2.21 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.00943 mg/ml ; 0.0000391 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 666837-93-0 ]

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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