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[ CAS No. 86978-24-7 ] {[proInfo.proName]}

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Chemical Structure| 86978-24-7
Chemical Structure| 86978-24-7
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Product Details of [ 86978-24-7 ]

CAS No. :86978-24-7 MDL No. :MFCD08458237
Formula : C13H18N2O4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :XIXNSLABECPEMI-VURMDHGXSA-N
M.W : 298.36 Pubchem ID :10334852
Synonyms :

Calculated chemistry of [ 86978-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.46
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 78.64
TPSA : 116.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.247 mg/ml ; 0.000827 mol/l
Class : Soluble
Log S (Ali) : -4.75
Solubility : 0.00527 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.963 mg/ml ; 0.00323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.47

Safety of [ 86978-24-7 ]

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