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[ CAS No. 104771-35-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104771-35-9
Chemical Structure| 104771-35-9
Chemical Structure| 104771-35-9
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Product Details of [ 104771-35-9 ]

CAS No. :104771-35-9 MDL No. :MFCD17168530
Formula : C9H5ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :NIXVPQMMKUUEHU-UHFFFAOYSA-N
M.W : 204.62 Pubchem ID :19839395
Synonyms :

Calculated chemistry of [ 104771-35-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.08
TPSA : 54.5 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.342 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.52 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.112 mg/ml ; 0.000547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 104771-35-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H332-H412 Packing Group:N/A
GHS Pictogram:
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