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

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Chemoinformaics analysis of ILLURINIC-ACID


Physiochemical Properties
Molecular Weight 322.489 nRot 6
Heavy Atom Molecular Weight 288.217 nRig 13
Exact Molecular Weight 322.251 nRing 2
Solubility: LogS -4.423 nHRing 0
Solubility: LogP 3.792 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 58.477
nHD 2 BPOL 34.977
Medicinal Chemistry Properties
QED 0.7
Synth 4.154
Natural Product Likeliness 2.974
NR-PPAR-gamma 0.185
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -5.058
Distribution
MDCK 0.000013
BBB 0.817
PPB 0.911614
VDSS 0.52
Metabolism
FU 0.0692236
CYP1A2-inh 0.029
CYP1A2-sub 0.494
CYP2c19-inh 0.014
CYP2c19-sub 0.841
CYP2c9-inh 0.111
CYP2c9-sub 0.37
CYP2d6-inh 0.001
CYP2d6-sub 0.246
CYP3a4-inh 0.048
CYP3a4-sub 0.1
Excretion
CL 1.341
T12 0.233
Toxicity
hERG 0.003
Ames 0.01
ROA 0.062
SkinSen 0.146
Carcinogencity 0.043
EI 0.134
Respiratory 0.654
NR-Aromatase 0.034
Antiviral Prediction
Antiviral Yes
Prediction 0.59833
OSADHI

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

Our Other Tools

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