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

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Chemoinformaics analysis of PANAXACOL


Physiochemical Properties
Molecular Weight 278.392 nRot 9
Heavy Atom Molecular Weight 252.184 nRig 3
Exact Molecular Weight 278.188 nRing 0
Solubility: LogS -3.437 nHRing 0
Solubility: LogP 3.994 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 48.1326
nHD 2 BPOL 26.9514
Medicinal Chemistry Properties
QED 0.387
Synth 3.966
Natural Product Likeliness 1.894
NR-PPAR-gamma 0.57
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.004
HIA 0.57
CACO-2 -4.107
Distribution
MDCK 0.000028
BBB 0.017
PPB 0.991942
VDSS 1.268
Metabolism
FU 0.0109243
CYP1A2-inh 0.203
CYP1A2-sub 0.604
CYP2c19-inh 0.883
CYP2c19-sub 0.512
CYP2c9-inh 0.811
CYP2c9-sub 0.971
CYP2d6-inh 0.007
CYP2d6-sub 0.132
CYP3a4-inh 0.571
CYP3a4-sub 0.066
Excretion
CL 9.819
T12 0.245
Toxicity
hERG 0.007
Ames 0.634
ROA 0.191
SkinSen 0.918
Carcinogencity 0.649
EI 0.479
Respiratory 0.939
NR-Aromatase 0.877
Antiviral Prediction
Antiviral Yes
Prediction 0.792581
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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