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[ CAS No. 1391417-19-8 ] {[proInfo.proName]}

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Chemical Structure| 1391417-19-8
Chemical Structure| 1391417-19-8
Structure of 1391417-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1391417-19-8 ]

CAS No. :1391417-19-8 MDL No. :MFCD12910667
Formula : C12H15ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :NBVVWIDMOJBRLN-RFVHGSKJSA-N
M.W : 265.70 Pubchem ID :127264619
Synonyms :

Calculated chemistry of [ 1391417-19-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.21
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 4.77
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0238 mg/ml ; 0.0000895 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0412 mg/ml ; 0.000155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.0084 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 1391417-19-8 ]

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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