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[ CAS No. 133115-72-7 ] {[proInfo.proName]}

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Chemical Structure| 133115-72-7
Chemical Structure| 133115-72-7
Structure of 133115-72-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 133115-72-7 ]

CAS No. :133115-72-7 MDL No. :MFCD00053033
Formula : C7H8ClF3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KQXZVSQCMVKMBK-UHFFFAOYSA-N
M.W : 228.60 Pubchem ID :2777328
Synonyms :

Calculated chemistry of [ 133115-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.3
TPSA : 47.28 ?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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.101 mg/ml ; 0.000442 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.036 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.436 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 133115-72-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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