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

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Chemoinformaics analysis of Paradol


Physiochemical Properties
Molecular Weight 278.392 nRot 10
Heavy Atom Molecular Weight 252.184 nRig 7
Exact Molecular Weight 278.188 nRing 1
Solubility: LogS -3.916 nHRing 0
Solubility: LogP 3.88 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
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 1
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 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 48.1326
nHD 1 BPOL 28.6874
Medicinal Chemistry Properties
QED 0.65
Synth 1.929
Natural Product Likeliness 0.982
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.896
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.694
Distribution
MDCK 0.000018
BBB 0.906
PPB 0.965811
VDSS 0.891
Metabolism
FU 0.015492
CYP1A2-inh 0.917
CYP1A2-sub 0.932
CYP2c19-inh 0.832
CYP2c19-sub 0.587
CYP2c9-inh 0.625
CYP2c9-sub 0.933
CYP2d6-inh 0.732
CYP2d6-sub 0.918
CYP3a4-inh 0.665
CYP3a4-sub 0.186
Excretion
CL 11.579
T12 0.908
Toxicity
hERG 0.096
Ames 0.07
ROA 0.045
SkinSen 0.539
Carcinogencity 0.092
EI 0.947
Respiratory 0.629
NR-Aromatase 0.219
Antiviral Prediction
Antiviral Yes
Prediction 0.761041
OSADHI

A database of all the medicinal plants having PAN India presence.
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