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[ CAS No. 943736-58-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 943736-58-1
Chemical Structure| 943736-58-1
Chemical Structure| 943736-58-1
Structure of 943736-58-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 943736-58-1 ]

CAS No. :943736-58-1 MDL No. :MFCD09800375
Formula : C6H5ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :NCSPBRYDQWLYLE-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :27281435
Synonyms :

Calculated chemistry of [ 943736-58-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.3
TPSA : 67.59 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.03
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.22 mg/ml ; 0.00725 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.54 mg/ml ; 0.00913 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.274 mg/ml ; 0.00163 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 943736-58-1 ]

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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