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[ CAS No. 864068-96-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 864068-96-2
Chemical Structure| 864068-96-2
Chemical Structure| 864068-96-2
Structure of 864068-96-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 864068-96-2 ]

CAS No. :864068-96-2 MDL No. :MFCD08271941
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XFGHBJQGDDYIKS-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :7537629
Synonyms :

Calculated chemistry of [ 864068-96-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.31
TPSA : 34.89 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.577 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.71 mg/ml ; 0.00917 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.101 mg/ml ; 0.000545 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 864068-96-2 ]

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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