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[ CAS No. 138417-40-0 ] {[proInfo.proName]}

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Chemical Structure| 138417-40-0
Chemical Structure| 138417-40-0
Structure of 138417-40-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 138417-40-0 ]

CAS No. :138417-40-0 MDL No. :MFCD19440801
Formula : C6H4N2O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :TYWYQFLITLNVEM-UHFFFAOYSA-N
M.W : 184.17 Pubchem ID :15044432
Synonyms :

Calculated chemistry of [ 138417-40-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.51
TPSA : 84.51 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.27
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : -1.2
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 13.2 mg/ml ; 0.0718 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 19.1 mg/ml ; 0.104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.27 mg/ml ; 0.00687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 138417-40-0 ]

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