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Product Details of [ 162787-61-3 ]

CAS No. :162787-61-3 MDL No. :MFCD00590092
Formula : C8H9NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :VESLFCBOKMWCRG-UHFFFAOYSA-N
M.W : 215.23 Pubchem ID :786039
Synonyms :

Calculated chemistry of [ 162787-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.67
TPSA : 91.85 Ų

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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.45
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : -0.82
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.971 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.132 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.55 mg/ml ; 0.00721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 162787-61-3 ]

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