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

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Chemoinformaics analysis of artonin F


Physiochemical Properties
Molecular Weight 502.563 nRot 2
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 502.199 nRing 6
Solubility: LogS -1.866 nHRing 3
Solubility: LogP 7.679 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 75.7178
nHD 3 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.364
Synth 4.292
Natural Product Likeliness 3.119
NR-PPAR-gamma 0.35
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.986
Pgp-sub 0.01
HIA 0.494
CACO-2 -5
Distribution
MDCK 0.0000161
BBB 0.002
PPB 0.987494
VDSS 0.54
Metabolism
FU 0.0352039
CYP1A2-inh 0.174
CYP1A2-sub 0.272
CYP2c19-inh 0.351
CYP2c19-sub 0.068
CYP2c9-inh 0.802
CYP2c9-sub 0.912
CYP2d6-inh 0.065
CYP2d6-sub 0.134
CYP3a4-inh 0.146
CYP3a4-sub 0.134
Excretion
CL 1.507
T12 0.064
Toxicity
hERG 0.006
Ames 0.137
ROA 0.987
SkinSen 0.257
Carcinogencity 0.733
EI 0.064
Respiratory 0.629
NR-Aromatase 0.967
Antiviral Prediction
Antiviral Yes
Prediction 0.791118
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