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[ CAS No. 1261610-87-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1261610-87-0
Chemical Structure| 1261610-87-0
Chemical Structure| 1261610-87-0
Structure of 1261610-87-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1261610-87-0 ]

CAS No. :1261610-87-0 MDL No. :MFCD18397431
Formula : C8H6F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJUDMXSNGMXGNQ-UHFFFAOYSA-N
M.W : 221.13 Pubchem ID :129960791
Synonyms :

Calculated chemistry of [ 1261610-87-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.24
TPSA : 72.55 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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.289 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0474 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.98 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1261610-87-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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