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[ CAS No. 298684-44-3 ] {[proInfo.proName]}

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Chemical Structure| 298684-44-3
Chemical Structure| 298684-44-3
Structure of 298684-44-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 298684-44-3 ]

CAS No. :298684-44-3 MDL No. :MFCD01990273
Formula : C14H14ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :RULQUKFOBAPKKR-UHFFFAOYSA-N
M.W : 295.78 Pubchem ID :592973
Synonyms :

Calculated chemistry of [ 298684-44-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.21
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.11
TPSA : 66.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.99
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0212 mg/ml ; 0.0000717 mol/l
Class : Moderately soluble
Log S (Ali) : -4.97
Solubility : 0.00321 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.73
Solubility : 0.000553 mg/ml ; 0.00000187 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 298684-44-3 ]

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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