Chemoinformaics analysis of 20-Hydroxyecdysone 22-acetate


Molecular Weight 522.679 nRot 6
Heavy Atom Molecular Weight 476.311 nRig 22
Exact Molecular Weight 522.319 nRing 4
Solubility: LogS -2.824 nHRing 0
Solubility: LogP 1.751 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.5185
nHD 5 BPOL 49.6195
QED 0.264
Synth 5.378
Natural Product Likeliness 2.901
NR-PPAR-gamma 0.393
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.053
Pgp-sub 0.215
HIA 0.759
CACO-2 -4.883
MDCK 0.0000163
BBB 0.931
PPB 0.747225
VDSS 0.909
FU 0.181916
CYP1A2-inh 0.001
CYP1A2-sub 0.121
CYP2c19-inh 0.005
CYP2c19-sub 0.752
CYP2c9-inh 0.021
CYP2c9-sub 0.338
CYP2d6-inh 0.001
CYP2d6-sub 0.107
CYP3a4-inh 0.094
CYP3a4-sub 0.562
CL 2.35
T12 0.204
hERG 0.011
Ames 0.074
ROA 0.858
SkinSen 0.019
Carcinogencity 0.028
EI 0.008
Respiratory 0.192
NR-Aromatase 0.694
Antiviral Yes
Prediction 0.697384