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[ CAS No. 40769-69-5 ] {[proInfo.proName]}

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Chemical Structure| 40769-69-5
Chemical Structure| 40769-69-5
Structure of 40769-69-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40769-69-5 ]

CAS No. :40769-69-5 MDL No. :MFCD02094729
Formula : C4H6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HWSJQFCTYLBBOF-UHFFFAOYSA-N
M.W : 142.12 Pubchem ID :2733981
Synonyms :

Calculated chemistry of [ 40769-69-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 34.89
TPSA : 118.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.57
Log Po/w (XLOGP3) : -0.87
Log Po/w (WLOGP) : -0.93
Log Po/w (MLOGP) : -2.01
Log Po/w (SILICOS-IT) : -1.28
Consensus Log Po/w : -0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.62
Solubility : 34.3 mg/ml ; 0.242 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 10.5 mg/ml ; 0.0737 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.24
Solubility : 247.0 mg/ml ; 1.74 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 40769-69-5 ]

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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