Chemoinformaics analysis of simalikalactone d


Molecular Weight 346.471 nRot 2
Heavy Atom Molecular Weight 316.231 nRig 19
Exact Molecular Weight 346.226 nRing 4
Solubility: LogS -3.664 nHRing 4
Solubility: LogP 4.136 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 58.0098
nHD 0 BPOL 36.9882
QED 0.742
Synth 3.32
Natural Product Likeliness 2.225
NR-PPAR-gamma 0.763
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.08
Pgp-sub 0.02
HIA 0.005
CACO-2 -4.764
MDCK 0.0000152
BBB 0.022
PPB 0.995533
VDSS 0.517
FU 0.00991128
CYP1A2-inh 0.943
CYP1A2-sub 0.652
CYP2c19-inh 0.909
CYP2c19-sub 0.067
CYP2c9-inh 0.879
CYP2c9-sub 0.951
CYP2d6-inh 0.921
CYP2d6-sub 0.776
CYP3a4-inh 0.651
CYP3a4-sub 0.207
CL 14.031
T12 0.472
hERG 0.032
Ames 0.309
ROA 0.639
SkinSen 0.93
Carcinogencity 0.109
EI 0.825
Respiratory 0.087
NR-Aromatase 0.479
Antiviral Yes
Prediction 0.767887