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[ CAS No. 146070-35-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 146070-35-1
Chemical Structure| 146070-35-1
Chemical Structure| 146070-35-1
Structure of 146070-35-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 146070-35-1 ]

CAS No. :146070-35-1 MDL No. :MFCD00061152
Formula : C8H3F4N Boiling Point : -
Linear Structure Formula :- InChI Key :NMWOWGXPPBIZNH-UHFFFAOYSA-N
M.W : 189.11 Pubchem ID :518974
Synonyms :

Calculated chemistry of [ 146070-35-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 23.79 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.215 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.314 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0422 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 146070-35-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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