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[ CAS No. 86027-00-1 ] {[proInfo.proName]}

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Chemical Structure| 86027-00-1
Chemical Structure| 86027-00-1
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Product Details of [ 86027-00-1 ]

CAS No. :86027-00-1 MDL No. :MFCD28101701
Formula : C6H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GSPFRBUPJBNHHJ-UHFFFAOYSA-N
M.W : 142.16 Pubchem ID :13097898
Synonyms :

Calculated chemistry of [ 86027-00-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.6
TPSA : 65.98 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.36 mg/ml ; 0.0307 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 3.32 mg/ml ; 0.0233 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.92
Solubility : 1.7 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 86027-00-1 ]

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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