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[ CAS No. 1340553-59-4 ] {[proInfo.proName]}

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Chemical Structure| 1340553-59-4
Chemical Structure| 1340553-59-4
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Product Details of [ 1340553-59-4 ]

CAS No. :1340553-59-4 MDL No. :MFCD17226224
Formula : C10H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QBGTUSUZROECAN-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :60723054
Synonyms :

Calculated chemistry of [ 1340553-59-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.1
TPSA : 67.87 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.64 mg/ml ; 0.00807 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.83 mg/ml ; 0.00901 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0701 mg/ml ; 0.000345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 1340553-59-4 ]

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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