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[ CAS No. 955400-50-7 ] {[proInfo.proName]}

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Chemical Structure| 955400-50-7
Chemical Structure| 955400-50-7
Structure of 955400-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 955400-50-7 ]

CAS No. :955400-50-7 MDL No. :MFCD07376363
Formula : C12H12N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :CSXUFSBJQHZIIV-UHFFFAOYSA-N
M.W : 248.30 Pubchem ID :24278451
Synonyms :

Calculated chemistry of [ 955400-50-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.72
TPSA : 81.67 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.125 mg/ml ; 0.000503 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.027 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.124 mg/ml ; 0.000499 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 955400-50-7 ]

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