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[ CAS No. 2050-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2050-85-3
Chemical Structure| 2050-85-3
Structure of 2050-85-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2050-85-3 ]

CAS No. :2050-85-3 MDL No. :MFCD00092752
Formula : C10H12N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RLARNJBPODGLAZ-UHFFFAOYSA-N
M.W : 192.21 Pubchem ID :74911
Synonyms :

Calculated chemistry of [ 2050-85-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.07
TPSA : 58.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 16.5 mg/ml ; 0.0859 mol/l
Class : Very soluble
Log S (Ali) : -0.74
Solubility : 34.8 mg/ml ; 0.181 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.128 mg/ml ; 0.000667 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 2050-85-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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