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[ CAS No. 3622-04-6 ] {[proInfo.proName]}

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Chemical Structure| 3622-04-6
Chemical Structure| 3622-04-6
Structure of 3622-04-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3622-04-6 ]

CAS No. :3622-04-6 MDL No. :MFCD02682025
Formula : C8H5NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UUVDQMYRPUHXPB-UHFFFAOYSA-N
M.W : 179.20 Pubchem ID :585053
Synonyms :

Calculated chemistry of [ 3622-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.58
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.478 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.154 mg/ml ; 0.000859 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.815 mg/ml ; 0.00455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 3622-04-6 ]

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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