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[ CAS No. 92806-98-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 92806-98-9
Chemical Structure| 92806-98-9
Chemical Structure| 92806-98-9
Structure of 92806-98-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92806-98-9 ]

CAS No. :92806-98-9 MDL No. :MFCD04117895
Formula : C7H6N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :DFKVVBOVTVBURY-UHFFFAOYSA-N
M.W : 166.20 Pubchem ID :14622487
Synonyms :

Calculated chemistry of [ 92806-98-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.37
TPSA : 87.71 Ų

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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.452 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.108 mg/ml ; 0.000648 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.44
Solubility : 0.606 mg/ml ; 0.00365 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 92806-98-9 ]

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