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[ CAS No. 914348-74-6 ] {[proInfo.proName]}

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Chemical Structure| 914348-74-6
Chemical Structure| 914348-74-6
Structure of 914348-74-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 914348-74-6 ]

CAS No. :914348-74-6 MDL No. :MFCD03453095
Formula : C11H5ClN2O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :DQZBFIQOZBGWID-UHFFFAOYSA-N
M.W : 296.75 Pubchem ID :45036820
Synonyms :

Calculated chemistry of [ 914348-74-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.64
TPSA : 109.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 4.29
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00516 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble
Log S (Ali) : -6.3
Solubility : 0.000148 mg/ml ; 0.000000498 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.99
Solubility : 0.00301 mg/ml ; 0.0000101 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 914348-74-6 ]

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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