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[ CAS No. 83763-47-7 ] {[proInfo.proName]}

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Chemical Structure| 83763-47-7
Chemical Structure| 83763-47-7
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Product Details of [ 83763-47-7 ]

CAS No. :83763-47-7 MDL No. :MFCD10566418
Formula : C9H14N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBUMIGFDXJIPLE-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :3019283
Synonyms :

Calculated chemistry of [ 83763-47-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.61
TPSA : 67.51 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 7.58 mg/ml ; 0.0416 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 5.52 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.644 mg/ml ; 0.00353 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 83763-47-7 ]

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