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[ CAS No. 1368394-42-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1368394-42-6
Chemical Structure| 1368394-42-6
Chemical Structure| 1368394-42-6
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Product Details of [ 1368394-42-6 ]

CAS No. :1368394-42-6 MDL No. :MFCD26667476
Formula : C10H5FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRMBUELLJPLSTO-UHFFFAOYSA-N
M.W : 172.16 Pubchem ID :71721376
Synonyms :

Calculated chemistry of [ 1368394-42-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.42
TPSA : 36.68 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.662 mg/ml ; 0.00384 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.33 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.015 mg/ml ; 0.0000869 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 1368394-42-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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