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

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Chemoinformaics analysis of ANTIARONE J


Physiochemical Properties
Molecular Weight 456.535 nRot 7
Heavy Atom Molecular Weight 424.279 nRig 18
Exact Molecular Weight 456.215 nRing 3
Solubility: LogS -3.358 nHRing 0
Solubility: LogP 5.094 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 70.3714
nHD 5 BPOL 34.7066
Medicinal Chemistry Properties
QED 0.31
Synth 4.112
Natural Product Likeliness 1.819
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.484
Pgp-sub 0.124
HIA 0.064
CACO-2 -4.943
Distribution
MDCK 0.00000865
BBB 0.006
PPB 0.976066
VDSS 0.463
Metabolism
FU 0.0290111
CYP1A2-inh 0.452
CYP1A2-sub 0.656
CYP2c19-inh 0.655
CYP2c19-sub 0.072
CYP2c9-inh 0.799
CYP2c9-sub 0.907
CYP2d6-inh 0.888
CYP2d6-sub 0.2
CYP3a4-inh 0.517
CYP3a4-sub 0.251
Excretion
CL 11.473
T12 0.671
Toxicity
hERG 0.027
Ames 0.066
ROA 0.321
SkinSen 0.899
Carcinogencity 0.039
EI 0.284
Respiratory 0.28
NR-Aromatase 0.69
Antiviral Prediction
Antiviral Yes
Prediction 0.838593
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A database of all the medicinal plants having PAN India presence.
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