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[ CAS No. 1157698-55-9 ] {[proInfo.proName]}

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Chemical Structure| 1157698-55-9
Chemical Structure| 1157698-55-9
Structure of 1157698-55-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1157698-55-9 ]

CAS No. :1157698-55-9 MDL No. :MFCD12068284
Formula : C10H8Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GDGXBNVMCFKSFP-UHFFFAOYSA-N
M.W : 231.08 Pubchem ID :43810311
Synonyms :

Calculated chemistry of [ 1157698-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.51
TPSA : 37.3 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.122 mg/ml ; 0.000527 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.107 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0966 mg/ml ; 0.000418 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 1157698-55-9 ]

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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