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[ CAS No. 1353498-59-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1353498-59-5
Chemical Structure| 1353498-59-5
Chemical Structure| 1353498-59-5
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Product Details of [ 1353498-59-5 ]

CAS No. :1353498-59-5 MDL No. :MFCD21090726
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HDHWFJFNCDMGJK-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :54775535
Synonyms :

Calculated chemistry of [ 1353498-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.07
TPSA : 56.49 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.65 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 4.27 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.2
Solubility : 1.21 mg/ml ; 0.00635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1353498-59-5 ]

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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