Chemoinformaics analysis of Ixocarpalactone A


Molecular Weight 504.62 nRot 3
Heavy Atom Molecular Weight 464.3 nRig 30
Exact Molecular Weight 504.272 nRing 6
Solubility: LogS -4.162 nHRing 2
Solubility: LogP 2.091 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 79.8477
nHD 4 BPOL 45.3363
QED 0.391
Synth 6.181
Natural Product Likeliness 3.029
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.992
Pgp-sub 0.358
HIA 0.498
CACO-2 -5.087
MDCK 0.0000693
BBB 0.956
PPB 0.494087
VDSS 0.724
FU 0.418587
CYP1A2-inh 0.002
CYP1A2-sub 0.623
CYP2c19-inh 0.006
CYP2c19-sub 0.909
CYP2c9-inh 0.011
CYP2c9-sub 0.114
CYP2d6-inh 0
CYP2d6-sub 0.198
CYP3a4-inh 0.238
CYP3a4-sub 0.843
CL 18.351
T12 0.225
hERG 0.012
Ames 0.048
ROA 0.951
SkinSen 0.019
Carcinogencity 0.067
EI 0.006
Respiratory 0.735
NR-Aromatase 0.341
Antiviral Yes
Prediction 0.738343