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[ CAS No. 504433-23-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 504433-23-2
Chemical Structure| 504433-23-2
Structure of 504433-23-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 504433-23-2 ]

CAS No. :504433-23-2 MDL No. :MFCD17010281
Formula : C17H13N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 275.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 504433-23-2 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.06
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 86.69
TPSA : 46.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.161 mg/ml ; 0.000587 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.777 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000851 mg/ml ; 0.00000309 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 504433-23-2 ]

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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