Chemoinformaics analysis of 2-methyl-n-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide


Molecular Weight 300.402 nRot 5
Heavy Atom Molecular Weight 276.21 nRig 14
Exact Molecular Weight 300.184 nRing 2
Solubility: LogS -2.986 nHRing 1
Solubility: LogP 2.692 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 49.867
nHD 1 BPOL 28.093
QED 0.85
Synth 3.045
Natural Product Likeliness 0.393
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.907
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.613
MDCK 0.0000412
BBB 0.554
PPB 0.94075
VDSS 0.822
FU 0.0496204
CYP1A2-inh 0.317
CYP1A2-sub 0.273
CYP2c19-inh 0.71
CYP2c19-sub 0.804
CYP2c9-inh 0.352
CYP2c9-sub 0.242
CYP2d6-inh 0.017
CYP2d6-sub 0.23
CYP3a4-inh 0.11
CYP3a4-sub 0.268
CL 2.928
T12 0.745
hERG 0.075
Ames 0.015
ROA 0.662
SkinSen 0.781
Carcinogencity 0.214
EI 0.066
Respiratory 0.736
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.736561