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[ CAS No. 1394083-99-8 ]

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3d Animation Molecule Structure of 1394083-99-8
Chemical Structure| 1394083-99-8
Chemical Structure| 1394083-99-8
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Product Details of [ 1394083-99-8 ]

CAS No. :1394083-99-8 MDL No. :MFCD33019669
Formula : C11H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPAJMNYHAIROSQ-UHFFFAOYSA-N
M.W :202.21 Pubchem ID :68183301
Synonyms :

Calculated chemistry of [ 1394083-99-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.43
TPSA : 65.21 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.57
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.986 mg/ml ; 0.00488 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.942 mg/ml ; 0.00466 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0763 mg/ml ; 0.000378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 1394083-99-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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