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[ CAS No. 905274-07-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 905274-07-9
Chemical Structure| 905274-07-9
Chemical Structure| 905274-07-9
Structure of 905274-07-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 905274-07-9 ]

CAS No. :905274-07-9 MDL No. :MFCD08544326
Formula : C9H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :FOCIDGZBJANSEG-UHFFFAOYSA-N
M.W : 187.16 Pubchem ID :16244445
Synonyms :

Calculated chemistry of [ 905274-07-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.54
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.166 mg/ml ; 0.000886 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.348 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0242 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 905274-07-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
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