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[ CAS No. 1261786-73-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261786-73-5
Chemical Structure| 1261786-73-5
Chemical Structure| 1261786-73-5
Structure of 1261786-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261786-73-5 ]

CAS No. :1261786-73-5 MDL No. :MFCD18415609
Formula : C8H4ClF2NOS Boiling Point : -
Linear Structure Formula :- InChI Key :XTZJIDNYUNWXMN-UHFFFAOYSA-N
M.W : 235.64 Pubchem ID :118999108
Synonyms :

Calculated chemistry of [ 1261786-73-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.22
TPSA : 50.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 4.66
Log Po/w (WLOGP) : 4.39
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.00619 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.000847 mg/ml ; 0.00000359 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0271 mg/ml ; 0.000115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.39

Safety of [ 1261786-73-5 ]

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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