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[ CAS No. 35313-50-9 ] {[proInfo.proName]}

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Chemical Structure| 35313-50-9
Chemical Structure| 35313-50-9
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Product Details of [ 35313-50-9 ]

CAS No. :35313-50-9 MDL No. :MFCD22572310
Formula : C8H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MJSHRSYDCLJJOH-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :127263359
Synonyms :

Calculated chemistry of [ 35313-50-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.77
TPSA : 51.02 Ų

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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 5.05 mg/ml ; 0.03 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 1.67 mg/ml ; 0.00994 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.7 mg/ml ; 0.016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.77

Safety of [ 35313-50-9 ]

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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