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[ CAS No. 927822-86-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 927822-86-4
Chemical Structure| 927822-86-4
Structure of 927822-86-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 927822-86-4 ]

CAS No. :927822-86-4 MDL No. :MFCD22683809
Formula : C16H16Cl4N2O4S4 Boiling Point : -
Linear Structure Formula :- InChI Key :REQLACDIZMLXIC-UHFFFAOYSA-N
M.W : 570.38 Pubchem ID :16047442
Synonyms :

Calculated chemistry of [ 927822-86-4 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.4
TPSA : 159.7 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.03
Log Po/w (XLOGP3) : 4.74
Log Po/w (WLOGP) : 7.1
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 4.45

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 2.0
Egan : 2.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.93
Solubility : 0.000666 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble
Log S (Ali) : -7.82
Solubility : 0.00000856 mg/ml ; 0.000000015 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.91
Solubility : 0.000000703 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.63

Safety of [ 927822-86-4 ]

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