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

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Chemoinformaics analysis of ANTIARONE F


Physiochemical Properties
Molecular Weight 384.428 nRot 5
Heavy Atom Molecular Weight 360.236 nRig 19
Exact Molecular Weight 384.157 nRing 3
Solubility: LogS -3.937 nHRing 1
Solubility: LogP 4.408 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 57.555
nHD 2 BPOL 30.153
Medicinal Chemistry Properties
QED 0.747
Synth 3.251
Natural Product Likeliness 2.139
NR-PPAR-gamma 0.906
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.017
Pgp-sub 0.033
HIA 0.021
CACO-2 -4.741
Distribution
MDCK 0.0000118
BBB 0.018
PPB 0.936057
VDSS 0.708
Metabolism
FU 0.0792679
CYP1A2-inh 0.614
CYP1A2-sub 0.937
CYP2c19-inh 0.962
CYP2c19-sub 0.461
CYP2c9-inh 0.916
CYP2c9-sub 0.951
CYP2d6-inh 0.865
CYP2d6-sub 0.806
CYP3a4-inh 0.815
CYP3a4-sub 0.339
Excretion
CL 14.177
T12 0.482
Toxicity
hERG 0.06
Ames 0.047
ROA 0.684
SkinSen 0.858
Carcinogencity 0.097
EI 0.244
Respiratory 0.927
NR-Aromatase 0.615
Antiviral Prediction
Antiviral No
Prediction 0.526055
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A database of all the medicinal plants having PAN India presence.
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