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[ CAS No. 815-06-5 ] {[proInfo.proName]}

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Chemical Structure| 815-06-5
Chemical Structure| 815-06-5
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Product Details of [ 815-06-5 ]

CAS No. :815-06-5 MDL No. :MFCD00009670
Formula : C3H4F3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :IQNHBUQSOSYAJU-UHFFFAOYSA-N
M.W : 127.07 Pubchem ID :69948
Synonyms :

Calculated chemistry of [ 815-06-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 19.73
TPSA : 29.1 ?2

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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 0.66
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.91
Solubility : 15.6 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 18.1 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 9.8 mg/ml ; 0.0771 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 815-06-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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