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

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Chemoinformaics analysis of Artonin G


Physiochemical Properties
Molecular Weight 502.563 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 27
Exact Molecular Weight 502.199 nRing 5
Solubility: LogS -2.389 nHRing 2
Solubility: LogP 7.294 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
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 18
No. of Oxygen atom 7 No. of Arom Bond 21
nHA 7 APOL 75.7178
nHD 4 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.142
Synth 3.776
Natural Product Likeliness 1.683
NR-PPAR-gamma 0.844
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.868
Pgp-sub 0.577
HIA 0.844
CACO-2 -4.992
Distribution
MDCK 0.0000115
BBB 0.002
PPB 0.798886
VDSS 0.781
Metabolism
FU 0.228214
CYP1A2-inh 0.164
CYP1A2-sub 0.212
CYP2c19-inh 0.493
CYP2c19-sub 0.061
CYP2c9-inh 0.698
CYP2c9-sub 0.721
CYP2d6-inh 0.019
CYP2d6-sub 0.143
CYP3a4-inh 0.047
CYP3a4-sub 0.057
Excretion
CL 3.48
T12 0.103
Toxicity
hERG 0.001
Ames 0.292
ROA 0.265
SkinSen 0.877
Carcinogencity 0.293
EI 0.428
Respiratory 0.102
NR-Aromatase 0.886
Antiviral Prediction
Antiviral Yes
Prediction 0.685558
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