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[ CAS No. 1179444-82-6 ] {[proInfo.proName]}

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Chemical Structure| 1179444-82-6
Chemical Structure| 1179444-82-6
Structure of 1179444-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1179444-82-6 ]

CAS No. :1179444-82-6 MDL No. :MFCD20262107
Formula : C7H6Cl2F3N Boiling Point : -
Linear Structure Formula :- InChI Key :RQJRPJUZTWJZLA-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :44521991
Synonyms :

Calculated chemistry of [ 1179444-82-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.82
TPSA : 26.02 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) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 4.9
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 3.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.024 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0183 mg/ml ; 0.0000789 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0662 mg/ml ; 0.000285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.38

Safety of [ 1179444-82-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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