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[ CAS No. 5751-82-6 ] {[proInfo.proName]}

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Chemical Structure| 5751-82-6
Chemical Structure| 5751-82-6
Structure of 5751-82-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5751-82-6 ]

CAS No. :5751-82-6 MDL No. :MFCD00051732
Formula : C7H7ClO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :BMOKMXXTOZFEIZ-UHFFFAOYSA-N
M.W : 190.65 Pubchem ID :521808
Synonyms :

Calculated chemistry of [ 5751-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.42
TPSA : 54.54 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.143 mg/ml ; 0.000748 mol/l
Class : Soluble
Log S (Ali) : -3.93
Solubility : 0.0222 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.327 mg/ml ; 0.00171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 5751-82-6 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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