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[ CAS No. 518987-35-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 518987-35-4
Chemical Structure| 518987-35-4
Chemical Structure| 518987-35-4
Structure of 518987-35-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 518987-35-4 ]

CAS No. :518987-35-4 MDL No. :MFCD07781624
Formula : C9H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YANNNIQPHXCXGE-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :22477842
Synonyms :

Calculated chemistry of [ 518987-35-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.45
TPSA : 45.75 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.639 mg/ml ; 0.00399 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.828 mg/ml ; 0.00517 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0932 mg/ml ; 0.000582 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 518987-35-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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