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[ CAS No. 54346-87-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54346-87-1
Chemical Structure| 54346-87-1
Structure of 54346-87-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54346-87-1 ]

CAS No. :54346-87-1 MDL No. :MFCD00464314
Formula : C8H8N2OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :OMIHQJBWAPWLBO-UHFFFAOYSA-N
M.W : 180.23 Pubchem ID :41055
Synonyms :

Calculated chemistry of [ 54346-87-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.52
TPSA : 76.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.354 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.106 mg/ml ; 0.000588 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.33 mg/ml ; 0.00183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 54346-87-1 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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