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

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Chemoinformaics analysis of PANAXIC-ACID


Physiochemical Properties
Molecular Weight 317.838 nRot 5
Heavy Atom Molecular Weight 297.678 nRig 13
Exact Molecular Weight 317.085 nRing 2
Solubility: LogS -3.467 nHRing 1
Solubility: LogP 2.797 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 45.3019
nHD 0 BPOL 28.7221
Medicinal Chemistry Properties
QED 0.767
Synth 2.121
Natural Product Likeliness -1.179
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.114
Pgp-sub 0
HIA 0.002
CACO-2 -4.379
Distribution
MDCK 0.000078
BBB 0.976
PPB 0.512766
VDSS 1.99
Metabolism
FU 0.241231
CYP1A2-inh 0.793
CYP1A2-sub 0.628
CYP2c19-inh 0.684
CYP2c19-sub 0.828
CYP2c9-inh 0.153
CYP2c9-sub 0.412
CYP2d6-inh 0.733
CYP2d6-sub 0.9
CYP3a4-inh 0.269
CYP3a4-sub 0.452
Excretion
CL 11.236
T12 0.209
Toxicity
hERG 0.024
Ames 0.027
ROA 0.091
SkinSen 0.344
Carcinogencity 0.75
EI 0.108
Respiratory 0.14
NR-Aromatase 0.064
Antiviral Prediction
Antiviral Yes
Prediction 0.686575
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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  • Aromatic–Aromatic Interactions Database (A2ID)
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