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

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Chemoinformaics analysis of Artonin M


Physiochemical Properties
Molecular Weight 502.563 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 502.199 nRing 6
Solubility: LogS -2.75 nHRing 3
Solubility: LogP 7.392 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 0.361
Synth 4.542
Natural Product Likeliness 3.087
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.991
Pgp-sub 0.021
HIA 0.223
CACO-2 -5.026
Distribution
MDCK 0.0000157
BBB 0.002
PPB 0.978947
VDSS 0.609
Metabolism
FU 0.0673475
CYP1A2-inh 0.299
CYP1A2-sub 0.364
CYP2c19-inh 0.563
CYP2c19-sub 0.069
CYP2c9-inh 0.831
CYP2c9-sub 0.876
CYP2d6-inh 0.551
CYP2d6-sub 0.158
CYP3a4-inh 0.217
CYP3a4-sub 0.13
Excretion
CL 1.654
T12 0.065
Toxicity
hERG 0.027
Ames 0.308
ROA 0.807
SkinSen 0.483
Carcinogencity 0.619
EI 0.275
Respiratory 0.665
NR-Aromatase 0.954
Antiviral Prediction
Antiviral Yes
Prediction 0.787509
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