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

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Chemoinformaics analysis of Euchrenone b8


Physiochemical Properties
Molecular Weight 420.461 nRot 4
Heavy Atom Molecular Weight 396.269 nRig 24
Exact Molecular Weight 420.157 nRing 4
Solubility: LogS -3.093 nHRing 2
Solubility: LogP 4.741 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 62.565
nHD 3 BPOL 28.417
Medicinal Chemistry Properties
QED 0.536
Synth 3.691
Natural Product Likeliness 2.651
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.005
HIA 0.048
CACO-2 -4.748
Distribution
MDCK 0.0000182
BBB 0.009
PPB 0.987039
VDSS 0.43
Metabolism
FU 0.0138831
CYP1A2-inh 0.553
CYP1A2-sub 0.211
CYP2c19-inh 0.345
CYP2c19-sub 0.062
CYP2c9-inh 0.855
CYP2c9-sub 0.871
CYP2d6-inh 0.564
CYP2d6-sub 0.278
CYP3a4-inh 0.405
CYP3a4-sub 0.172
Excretion
CL 3.128
T12 0.293
Toxicity
hERG 0.064
Ames 0.021
ROA 0.951
SkinSen 0.639
Carcinogencity 0.888
EI 0.021
Respiratory 0.253
NR-Aromatase 0.892
Antiviral Prediction
Antiviral Yes
Prediction 0.62878
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