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[ CAS No. 292168-79-7 ] {[proInfo.proName]}

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Chemical Structure| 292168-79-7
Chemical Structure| 292168-79-7
Structure of 292168-79-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 292168-79-7 ]

CAS No. :292168-79-7 MDL No. :MFCD00609073
Formula : C14H10N4O3S Boiling Point : -
Linear Structure Formula :- InChI Key :FMLUAKSJMUPACD-WQLSENKSSA-N
M.W : 314.32 Pubchem ID :6011878
Synonyms :

Calculated chemistry of [ 292168-79-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 93.61
TPSA : 123.97 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.18
Solubility : 0.206 mg/ml ; 0.000656 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0214 mg/ml ; 0.000068 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0779 mg/ml ; 0.000248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.08

Safety of [ 292168-79-7 ]

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