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[ CAS No. 869973-63-7 ]

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Chemical Structure| 869973-63-7
Chemical Structure| 869973-63-7
Structure of 869973-63-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 869973-63-7 ]

CAS No. :869973-63-7 MDL No. :MFCD22690500
Formula : C11H9NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :QUWHGOUREPPWBB-UHFFFAOYSA-N
M.W :219.26 g/mol Pubchem ID :66662459
Synonyms :

Calculated chemistry of [ 869973-63-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.55
TPSA : 78.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.27 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (Ali) : -3.5
Solubility : 0.069 mg/ml ; 0.000315 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.149 mg/ml ; 0.000678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 869973-63-7 ]

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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