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[ CAS No. 287177-82-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 287177-82-6
Chemical Structure| 287177-82-6
Chemical Structure| 287177-82-6
Structure of 287177-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 287177-82-6 ]

CAS No. :287177-82-6 MDL No. :MFCD11559009
Formula : C5H5N5 Boiling Point : -
Linear Structure Formula :- InChI Key :SMXRCJBCWRHDJE-UHFFFAOYSA-N
M.W : 135.13 Pubchem ID :19692156
Synonyms :

Calculated chemistry of [ 287177-82-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.09
TPSA : 80.48 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -0.18
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : -0.42
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.23
Solubility : 7.95 mg/ml ; 0.0588 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 11.9 mg/ml ; 0.0882 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.27 mg/ml ; 0.0168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 287177-82-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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