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[ CAS No. 130-13-2 ] {[proInfo.proName]}

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Chemical Structure| 130-13-2
Chemical Structure| 130-13-2
Structure of 130-13-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 130-13-2 ]

CAS No. :130-13-2 MDL No. :MFCD00044844
Formula : C10H8NNaO3S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 245.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 130-13-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.36
TPSA : 91.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.57
Log Po/w (XLOGP3) : -0.77
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 0.53
Consensus Log Po/w : -1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 13.1 mg/ml ; 0.0535 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 51.7 mg/ml ; 0.211 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.208 mg/ml ; 0.000847 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 130-13-2 ]

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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