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

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Chemoinformaics analysis of Artonin N


Physiochemical Properties
Molecular Weight 502.563 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 28
Exact Molecular Weight 502.199 nRing 5
Solubility: LogS -2.42 nHRing 2
Solubility: LogP 6.986 No. of Aliphatic Rings 2
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 1
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 4 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.139
Synth 3.699
Natural Product Likeliness 2.03
NR-PPAR-gamma 0.863
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.971
Pgp-sub 0.007
HIA 0.881
CACO-2 -5.053
Distribution
MDCK 0.0000135
BBB 0.002
PPB 0.926997
VDSS 0.495
Metabolism
FU 0.134405
CYP1A2-inh 0.255
CYP1A2-sub 0.237
CYP2c19-inh 0.524
CYP2c19-sub 0.063
CYP2c9-inh 0.819
CYP2c9-sub 0.847
CYP2d6-inh 0.094
CYP2d6-sub 0.154
CYP3a4-inh 0.081
CYP3a4-sub 0.075
Excretion
CL 0.984
T12 0.116
Toxicity
hERG 0.004
Ames 0.348
ROA 0.515
SkinSen 0.875
Carcinogencity 0.598
EI 0.546
Respiratory 0.278
NR-Aromatase 0.956
Antiviral Prediction
Antiviral Yes
Prediction 0.791118
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