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[ CAS No. 186698-61-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 186698-61-3
Chemical Structure| 186698-61-3
Structure of 186698-61-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 186698-61-3 ]

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Product Details of [ 186698-61-3 ]

CAS No. :186698-61-3 MDL No. :MFCD00236822
Formula : C24H38N4O7S Boiling Point : No data available
Linear Structure Formula :- InChI Key :CVFXPOKENLGCID-QGZVFWFLSA-N
M.W : 526.65 Pubchem ID :16213160
Synonyms :

Calculated chemistry of [ 186698-61-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.62
Num. rotatable bonds : 13
Num. H-bond acceptors : 8.0
Num. H-bond donors : 5.0
Molar Refractivity : 136.98
TPSA : 175.29 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 1.1
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.0174 mg/ml ; 0.000033 mol/l
Class : Moderately soluble
Log S (Ali) : -6.71
Solubility : 0.000103 mg/ml ; 0.000000196 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000404 mg/ml ; 0.000000767 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.73

Safety of [ 186698-61-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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