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[ CAS No. 636-76-0 ] {[proInfo.proName]}

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Chemical Structure| 636-76-0
Chemical Structure| 636-76-0
Structure of 636-76-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 636-76-0 ]

CAS No. :636-76-0 MDL No. :MFCD01122318
Formula : C7H7NO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :NAETXYOXMDYNLE-UHFFFAOYSA-N
M.W : 201.20 Pubchem ID :229352
Synonyms :

Calculated chemistry of [ 636-76-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.4
TPSA : 105.84 ?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) : 0.14
Log Po/w (XLOGP3) : -0.19
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.18
Solubility : 13.4 mg/ml ; 0.0665 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 5.33 mg/ml ; 0.0265 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 9.13 mg/ml ; 0.0454 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 636-76-0 ]

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