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[ CAS No. 373690-68-7 ] {[proInfo.proName]}

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Chemical Structure| 373690-68-7
Chemical Structure| 373690-68-7
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Product Details of [ 373690-68-7 ]

CAS No. :373690-68-7 MDL No. :MFCD16619304
Formula : C8H9ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :FNUYXKASQONDCV-UHFFFAOYSA-N
M.W : 196.64 Pubchem ID :45489729
Synonyms :

Calculated chemistry of [ 373690-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.73
TPSA : 85.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.913 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.155 mg/ml ; 0.000786 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.09 mg/ml ; 0.00552 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 373690-68-7 ]

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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