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[ CAS No. 514209-40-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 514209-40-6
Chemical Structure| 514209-40-6
Chemical Structure| 514209-40-6
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Product Details of [ 514209-40-6 ]

CAS No. :514209-40-6 MDL No. :MFCD06797777
Formula : C13H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFGAZCPGMRUCDN-UHFFFAOYSA-N
M.W : 234.29 Pubchem ID :4769784
Synonyms :

Calculated chemistry of [ 514209-40-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.91
TPSA : 43.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : -1.18
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 57.2 mg/ml ; 0.244 mol/l
Class : Very soluble
Log S (Ali) : 0.75
Solubility : 1330.0 mg/ml ; 5.67 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.04 mg/ml ; 0.00445 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 514209-40-6 ]

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