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[ CAS No. 71690-06-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71690-06-7
Chemical Structure| 71690-06-7
Chemical Structure| 71690-06-7
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Product Details of [ 71690-06-7 ]

CAS No. :71690-06-7 MDL No. :MFCD22199295
Formula : C6H3Cl2F2N Boiling Point : -
Linear Structure Formula :- InChI Key :ODKRLOKESDPEPD-UHFFFAOYSA-N
M.W : 198.00 Pubchem ID :21257373
Synonyms :

Calculated chemistry of [ 71690-06-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.33
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 3.84
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.97

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.092 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.199 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0268 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 71690-06-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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