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[ CAS No. 1261269-66-2 ] {[proInfo.proName]}

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Chemical Structure| 1261269-66-2
Chemical Structure| 1261269-66-2
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Product Details of [ 1261269-66-2 ]

CAS No. :1261269-66-2 MDL No. :MFCD17012148
Formula : C6H2Cl3NO Boiling Point : -
Linear Structure Formula :- InChI Key :RESMQRUOHBZJCA-UHFFFAOYSA-N
M.W : 210.45 Pubchem ID :20249151
Synonyms :

Calculated chemistry of [ 1261269-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.65
TPSA : 29.96 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 3.45
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.109 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.15 mg/ml ; 0.000711 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0313 mg/ml ; 0.000149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1261269-66-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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