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[ CAS No. 2169007-97-8 ]

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3d Animation Molecule Structure of 2169007-97-8
Chemical Structure| 2169007-97-8
Chemical Structure| 2169007-97-8
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Product Details of [ 2169007-97-8 ]

CAS No. :2169007-97-8 MDL No. :N/A
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CLOAASBHTUUEBW-UHFFFAOYSA-N
M.W :191.16 Pubchem ID :135742205
Synonyms :

Calculated chemistry of [ 2169007-97-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 1.31
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.506 mg/ml ; 0.00264 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.76 mg/ml ; 0.00398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 2169007-97-8 ]

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