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

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Chemoinformaics analysis of ARISTOLACTONE


Physiochemical Properties
Molecular Weight 232.323 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -4.564 nHRing 1
Solubility: LogP 5.01 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.731
Synth 5.039
Natural Product Likeliness 1.572
NR-PPAR-gamma 0.476
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.724
Distribution
MDCK 0.0000181
BBB 0.34
PPB 0.974768
VDSS 4.993
Metabolism
FU 0.0169942
CYP1A2-inh 0.289
CYP1A2-sub 0.844
CYP2c19-inh 0.145
CYP2c19-sub 0.666
CYP2c9-inh 0.419
CYP2c9-sub 0.945
CYP2d6-inh 0.019
CYP2d6-sub 0.84
CYP3a4-inh 0.074
CYP3a4-sub 0.258
Excretion
CL 7.26
T12 0.241
Toxicity
hERG 0.009
Ames 0.006
ROA 0.286
SkinSen 0.11
Carcinogencity 0.877
EI 0.016
Respiratory 0.713
NR-Aromatase 0.319
Antiviral Prediction
Antiviral Yes
Prediction 0.876647
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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