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

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Chemoinformaics analysis of APIOL


Physiochemical Properties
Molecular Weight 222.24 nRot 4
Heavy Atom Molecular Weight 208.128 nRig 11
Exact Molecular Weight 222.089 nRing 2
Solubility: LogS -2.885 nHRing 1
Solubility: LogP 2.472 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 32.5831
nHD 0 BPOL 20.9889
Medicinal Chemistry Properties
QED 0.731
Synth 2.556
Natural Product Likeliness 0.951
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.057
Pgp-sub 0
HIA 0.002
CACO-2 -4.479
Distribution
MDCK 0.0000239
BBB 0.368
PPB 0.890192
VDSS 1.072
Metabolism
FU 0.0548546
CYP1A2-inh 0.972
CYP1A2-sub 0.909
CYP2c19-inh 0.899
CYP2c19-sub 0.867
CYP2c9-inh 0.094
CYP2c9-sub 0.908
CYP2d6-inh 0.917
CYP2d6-sub 0.92
CYP3a4-inh 0.914
CYP3a4-sub 0.45
Excretion
CL 9.772
T12 0.521
Toxicity
hERG 0.02
Ames 0.045
ROA 0.022
SkinSen 0.895
Carcinogencity 0.939
EI 0.832
Respiratory 0.235
NR-Aromatase 0.145
Antiviral Prediction
Antiviral No
Prediction 0.604856
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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