Chemoinformaics analysis of lippiolidolic acid


Molecular Weight 470.694 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 25
Exact Molecular Weight 470.34 nRing 4
Solubility: LogS -5.667 nHRing 1
Solubility: LogP 5.728 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 80 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 83.9805
nHD 1 BPOL 49.6195
QED 0.341
Synth 5.013
Natural Product Likeliness 2.708
NR-PPAR-gamma 0.927
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0
HIA 0.019
CACO-2 -5.231
MDCK 0.0000169
BBB 0.217
PPB 0.957967
VDSS 0.676
FU 0.042223
CYP1A2-inh 0.012
CYP1A2-sub 0.546
CYP2c19-inh 0.022
CYP2c19-sub 0.919
CYP2c9-inh 0.121
CYP2c9-sub 0.784
CYP2d6-inh 0.002
CYP2d6-sub 0.786
CYP3a4-inh 0.142
CYP3a4-sub 0.262
CL 15.526
T12 0.099
hERG 0.011
Ames 0.021
ROA 0.202
SkinSen 0.027
Carcinogencity 0.036
EI 0.011
Respiratory 0.896
NR-Aromatase 0.653
Antiviral No
Prediction 0.633687