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[ CAS No. 1416713-20-6 ] {[proInfo.proName]}

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Chemical Structure| 1416713-20-6
Chemical Structure| 1416713-20-6
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Product Details of [ 1416713-20-6 ]

CAS No. :1416713-20-6 MDL No. :MFCD22684694
Formula : C7H5F3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GZQWHSYPQHQEHH-UHFFFAOYSA-N
M.W : 190.12 Pubchem ID :68890048
Synonyms :

Calculated chemistry of [ 1416713-20-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.33
TPSA : 55.98 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 0.68
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 4.64 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 8.3 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.597 mg/ml ; 0.00314 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1416713-20-6 ]

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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