Chemoinformaics analysis of LYCOPERSICONOLIDE


Molecular Weight 362.51 nRot 0
Heavy Atom Molecular Weight 328.238 nRig 25
Exact Molecular Weight 362.246 nRing 5
Solubility: LogS -4.783 nHRing 1
Solubility: LogP 3.486 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 62.619
nHD 2 BPOL 36.713
QED 0.649
Synth 4.643
Natural Product Likeliness 2.793
NR-PPAR-gamma 0.525
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.96
Pgp-sub 0.004
HIA 0.017
CACO-2 -4.814
MDCK 0.0000965
BBB 0.732
PPB 0.907628
VDSS 1.415
FU 0.0523879
CYP1A2-inh 0.019
CYP1A2-sub 0.453
CYP2c19-inh 0.053
CYP2c19-sub 0.889
CYP2c9-inh 0.176
CYP2c9-sub 0.262
CYP2d6-inh 0.002
CYP2d6-sub 0.494
CYP3a4-inh 0.457
CYP3a4-sub 0.51
CL 19.856
T12 0.077
hERG 0.016
Ames 0.024
ROA 0.245
SkinSen 0.304
Carcinogencity 0.04
EI 0.011
Respiratory 0.298
NR-Aromatase 0.316
Antiviral No
Prediction 0.550194