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[ CAS No. 793663-51-1 ] {[proInfo.proName]}

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Chemical Structure| 793663-51-1
Chemical Structure| 793663-51-1
Structure of 793663-51-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 793663-51-1 ]

CAS No. :793663-51-1 MDL No. :MFCD04113664
Formula : C10H10F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WZXBASRNQXYUIP-MRVPVSSYSA-N
M.W : 233.19 Pubchem ID :2761731
Synonyms :

Calculated chemistry of [ 793663-51-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.5
TPSA : 63.32 ?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) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : -0.52
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 24.9 mg/ml ; 0.107 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 106.0 mg/ml ; 0.456 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.406 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 793663-51-1 ]

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