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[ CAS No. 315705-75-0 ] {[proInfo.proName]}

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Chemical Structure| 315705-75-0
Chemical Structure| 315705-75-0
Structure of 315705-75-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 315705-75-0 ]

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Product Details of [ 315705-75-0 ]

CAS No. :315705-75-0 MDL No. :MFCD02045222
Formula : C16H16N4O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZADCDCMLLGDCRM-UHFFFAOYSA-N
M.W : 360.45 Pubchem ID :1117189
Synonyms :

Calculated chemistry of [ 315705-75-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.19
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.54
TPSA : 132.62 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 3.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.34
Solubility : 0.0165 mg/ml ; 0.0000458 mol/l
Class : Moderately soluble
Log S (Ali) : -5.91
Solubility : 0.000448 mg/ml ; 0.00000124 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.13
Solubility : 0.000265 mg/ml ; 0.000000736 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.5

Safety of [ 315705-75-0 ]

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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