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

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Chemoinformaics analysis of P-COUMARYL-QUINIC-ACID


Physiochemical Properties
Molecular Weight 544.415 nRot 7
Heavy Atom Molecular Weight 516.191 nRig 21
Exact Molecular Weight 544.128 nRing 3
Solubility: LogS 0.235 nHRing 2
Solubility: LogP -4.178 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 15 APOL 64.8362
nHD 11 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.142
Synth 5.141
Natural Product Likeliness 1.523
NR-PPAR-gamma 0.082
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.895
HIA 0.999
CACO-2 -6.981
Distribution
MDCK 0.000552901
BBB 0.351
PPB 0.153677
VDSS 0.373
Metabolism
FU 0.48381
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0.004
CYP2c19-sub 0.024
CYP2c9-inh 0
CYP2c9-sub 0.498
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL 1.219
T12 0.776
Toxicity
hERG 0.009
Ames 0.015
ROA 0.374
SkinSen 0.004
Carcinogencity 0.001
EI 0.004
Respiratory 0.015
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.763721
OSADHI

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