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

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Chemoinformaics analysis of Poncirin


Physiochemical Properties
Molecular Weight 594.566 nRot 7
Heavy Atom Molecular Weight 560.294 nRig 30
Exact Molecular Weight 594.195 nRing 5
Solubility: LogS -3.782 nHRing 3
Solubility: LogP 0.005 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 80.659
nHD 7 BPOL 45.393
Medicinal Chemistry Properties
QED 0.208
Synth 4.686
Natural Product Likeliness 2.087
NR-PPAR-gamma 0.911
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.988
HIA 0.942
CACO-2 -6.419
Distribution
MDCK 0.000115136
BBB 0.355
PPB 0.70559
VDSS 0.416
Metabolism
FU 0.178102
CYP1A2-inh 0.004
CYP1A2-sub 0.055
CYP2c19-inh 0.017
CYP2c19-sub 0.512
CYP2c9-inh 0.002
CYP2c9-sub 0.469
CYP2d6-inh 0.017
CYP2d6-sub 0.259
CYP3a4-inh 0.018
CYP3a4-sub 0.09
Excretion
CL 1.498
T12 0.117
Toxicity
hERG 0.023
Ames 0.391
ROA 0.16
SkinSen 0.023
Carcinogencity 0.871
EI 0.007
Respiratory 0.058
NR-Aromatase 0.659
Antiviral Prediction
Antiviral Yes
Prediction 0.855173
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A database of all the medicinal plants having PAN India presence.
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