OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Ecdysone


Physiochemical Properties
Molecular Weight 464.643 nRot 5
Heavy Atom Molecular Weight 420.291 nRig 21
Exact Molecular Weight 464.314 nRing 4
Solubility: LogS -3.262 nHRing 0
Solubility: LogP 1.975 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
Medicinal Chemistry Properties
QED 0.399
Synth 5.279
Natural Product Likeliness 3.255
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.986
HIA 0.021
CACO-2 -4.976
Distribution
MDCK 0.00000746
BBB 0.257
PPB 0.762111
VDSS 0.774
Metabolism
FU 0.125306
CYP1A2-inh 0.004
CYP1A2-sub 0.352
CYP2c19-inh 0.011
CYP2c19-sub 0.819
CYP2c9-inh 0.021
CYP2c9-sub 0.169
CYP2d6-inh 0.001
CYP2d6-sub 0.044
CYP3a4-inh 0.252
CYP3a4-sub 0.76
Excretion
CL 3.823
T12 0.448
Toxicity
hERG 0.034
Ames 0.053
ROA 0.039
SkinSen 0.169
Carcinogencity 0.141
EI 0.058
Respiratory 0.931
NR-Aromatase 0.876
Antiviral Prediction
Antiviral Yes
Prediction 0.822567
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