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

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Chemoinformaics analysis of O-PYROCATACHUIC-ACID


Physiochemical Properties
Molecular Weight 194.186 nRot 3
Heavy Atom Molecular Weight 184.106 nRig 8
Exact Molecular Weight 194.058 nRing 1
Solubility: LogS -2.06 nHRing 0
Solubility: LogP 1.908 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 3 APOL 26.5759
nHD 2 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.715
Synth 2.005
Natural Product Likeliness 0.512
NR-PPAR-gamma 0.882
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.023
HIA 0.023
CACO-2 -4.904
Distribution
MDCK 0.0000158
BBB 0.367
PPB 0.904927
VDSS 0.321
Metabolism
FU 0.0567536
CYP1A2-inh 0.051
CYP1A2-sub 0.6
CYP2c19-inh 0.035
CYP2c19-sub 0.062
CYP2c9-inh 0.163
CYP2c9-sub 0.506
CYP2d6-inh 0.024
CYP2d6-sub 0.235
CYP3a4-inh 0.013
CYP3a4-sub 0.098
Excretion
CL 5.93
T12 0.92
Toxicity
hERG 0.016
Ames 0.1
ROA 0.687
SkinSen 0.931
Carcinogencity 0.371
EI 0.981
Respiratory 0.659
NR-Aromatase 0.203
Antiviral Prediction
Antiviral No
Prediction 0.869198
OSADHI

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