Chemoinformaics analysis of 2-Deoxy-20-Hydroxyecdysone-22-Benzoate


Molecular Weight 480.642 nRot 5
Heavy Atom Molecular Weight 436.29 nRig 21
Exact Molecular Weight 480.309 nRing 4
Solubility: LogS -2.727 nHRing 0
Solubility: LogP 1.317 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 80.0429
nHD 6 BPOL 45.0091
QED 0.331
Synth 5.338
Natural Product Likeliness 3.209
NR-PPAR-gamma 0.129
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.076
HIA 0.789
CACO-2 -4.967
MDCK 0.0000118
BBB 0.903
PPB 0.742531
VDSS 0.935
FU 0.166455
CYP1A2-inh 0.001
CYP1A2-sub 0.202
CYP2c19-inh 0.004
CYP2c19-sub 0.742
CYP2c9-inh 0.024
CYP2c9-sub 0.425
CYP2d6-inh 0
CYP2d6-sub 0.117
CYP3a4-inh 0.034
CYP3a4-sub 0.383
CL 2.859
T12 0.21
hERG 0.034
Ames 0.092
ROA 0.822
SkinSen 0.032
Carcinogencity 0.022
EI 0.008
Respiratory 0.42
NR-Aromatase 0.739
Antiviral Yes
Prediction 0.700043