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

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Chemoinformaics analysis of ANTIARONE E


Physiochemical Properties
Molecular Weight 438.52 nRot 8
Heavy Atom Molecular Weight 408.28 nRig 17
Exact Molecular Weight 438.204 nRing 2
Solubility: LogS -3.378 nHRing 0
Solubility: LogP 5.956 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 6 No. of Arom Bond 12
nHA 6 APOL 68.2358
nHD 4 BPOL 32.7002
Medicinal Chemistry Properties
QED 0.487
Synth 3.777
Natural Product Likeliness 1.227
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.039
Pgp-sub 0.113
HIA 0.01
CACO-2 -5.301
Distribution
MDCK 0.0000165
BBB 0.004
PPB 0.991396
VDSS 0.537
Metabolism
FU 0.0153781
CYP1A2-inh 0.963
CYP1A2-sub 0.685
CYP2c19-inh 0.266
CYP2c19-sub 0.098
CYP2c9-inh 0.772
CYP2c9-sub 0.953
CYP2d6-inh 0.883
CYP2d6-sub 0.543
CYP3a4-inh 0.287
CYP3a4-sub 0.172
Excretion
CL 5.047
T12 0.744
Toxicity
hERG 0.165
Ames 0.099
ROA 0.306
SkinSen 0.963
Carcinogencity 0.28
EI 0.904
Respiratory 0.868
NR-Aromatase 0.059
Antiviral Prediction
Antiviral Yes
Prediction 0.789793
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A database of all the medicinal plants having PAN India presence.
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