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[ CAS No. 118939-08-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118939-08-5
Chemical Structure| 118939-08-5
Chemical Structure| 118939-08-5
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Product Details of [ 118939-08-5 ]

CAS No. :118939-08-5 MDL No. :MFCD20651197
Formula : C9H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :VBZZOJYCFWHFOZ-UHFFFAOYSA-N
M.W : 182.24 Pubchem ID :14257006
Synonyms :

Calculated chemistry of [ 118939-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.09
TPSA : 62.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.384 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0948 mg/ml ; 0.00052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.402 mg/ml ; 0.00221 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 118939-08-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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