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

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Chemoinformaics analysis of ANTIARONE C


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 -3.554 nHRing 0
Solubility: LogP 6.131 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 0.387
Synth 3.664
Natural Product Likeliness 1.433
NR-PPAR-gamma 0.929
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.555
Pgp-sub 0.761
HIA 0.021
CACO-2 -5.192
Distribution
MDCK 0.0000173
BBB 0.001
PPB 0.966358
VDSS 0.663
Metabolism
FU 0.0516753
CYP1A2-inh 0.933
CYP1A2-sub 0.816
CYP2c19-inh 0.596
CYP2c19-sub 0.134
CYP2c9-inh 0.776
CYP2c9-sub 0.941
CYP2d6-inh 0.941
CYP2d6-sub 0.588
CYP3a4-inh 0.193
CYP3a4-sub 0.137
Excretion
CL 6.862
T12 0.696
Toxicity
hERG 0.015
Ames 0.049
ROA 0.284
SkinSen 0.958
Carcinogencity 0.122
EI 0.859
Respiratory 0.776
NR-Aromatase 0.062
Antiviral Prediction
Antiviral Yes
Prediction 0.793738
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A database of all the medicinal plants having PAN India presence.
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