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[ CAS No. 132089-38-4 ] {[proInfo.proName]}

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Chemical Structure| 132089-38-4
Chemical Structure| 132089-38-4
Structure of 132089-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132089-38-4 ]

CAS No. :132089-38-4 MDL No. :MFCD09743714
Formula : C12H9Cl2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :HVMLDBROWJVLEG-UHFFFAOYSA-N
M.W : 302.18 Pubchem ID :15170577
Synonyms :

Calculated chemistry of [ 132089-38-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.66
TPSA : 67.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 5.14
Consensus Log Po/w : 4.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.69
Solubility : 0.00622 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble
Log S (Ali) : -5.55
Solubility : 0.000844 mg/ml ; 0.00000279 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000927 mg/ml ; 0.00000307 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 132089-38-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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