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[ CAS No. 19432-68-9 ] {[proInfo.proName]}

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Chemical Structure| 19432-68-9
Chemical Structure| 19432-68-9
Structure of 19432-68-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19432-68-9 ]

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Product Details of [ 19432-68-9 ]

CAS No. :19432-68-9 MDL No. :MFCD00041213
Formula : C7H8O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KNKIXYMOHMYZJR-UHFFFAOYSA-N
M.W : 156.20 Pubchem ID :88055
Synonyms :

Calculated chemistry of [ 19432-68-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 40.18
TPSA : 54.54 ?2

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.83 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -2.26
Solubility : 0.852 mg/ml ; 0.00545 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.15 mg/ml ; 0.00736 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 19432-68-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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