Chemoinformaics analysis of 2-Deoxy-20-hydroxyecdysone


Molecular Weight 464.643 nRot 5
Heavy Atom Molecular Weight 420.291 nRig 21
Exact Molecular Weight 464.314 nRing 4
Solubility: LogS -3.417 nHRing 0
Solubility: LogP 1.849 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 6 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 6 No. of Arom Bond 0
nHA 6 APOL 79.2409
nHD 5 BPOL 45.0091
QED 0.399
Synth 5.17
Natural Product Likeliness 3.103
NR-PPAR-gamma 0.608
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.049
Pgp-sub 0.058
HIA 0.315
CACO-2 -4.906
MDCK 0.0000172
BBB 0.978
PPB 0.776484
VDSS 1.208
FU 0.124422
CYP1A2-inh 0.002
CYP1A2-sub 0.304
CYP2c19-inh 0.008
CYP2c19-sub 0.839
CYP2c9-inh 0.063
CYP2c9-sub 0.238
CYP2d6-inh 0.001
CYP2d6-sub 0.127
CYP3a4-inh 0.062
CYP3a4-sub 0.72
CL 4.597
T12 0.181
hERG 0.027
Ames 0.126
ROA 0.789
SkinSen 0.045
Carcinogencity 0.042
EI 0.011
Respiratory 0.474
NR-Aromatase 0.734
Antiviral Yes
Prediction 0.793013