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

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Chemoinformaics analysis of POMIFERIN


Physiochemical Properties
Molecular Weight 420.461 nRot 3
Heavy Atom Molecular Weight 396.269 nRig 24
Exact Molecular Weight 420.157 nRing 4
Solubility: LogS -2.356 nHRing 2
Solubility: LogP 5.82 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 62.565
nHD 3 BPOL 28.417
Medicinal Chemistry Properties
QED 0.394
Synth 3.254
Natural Product Likeliness 2.616
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.338
Pgp-sub 0.004
HIA 0.111
CACO-2 -4.83
Distribution
MDCK 0.0000179
BBB 0.003
PPB 0.980559
VDSS 0.513
Metabolism
FU 0.0373662
CYP1A2-inh 0.554
CYP1A2-sub 0.154
CYP2c19-inh 0.814
CYP2c19-sub 0.055
CYP2c9-inh 0.886
CYP2c9-sub 0.814
CYP2d6-inh 0.593
CYP2d6-sub 0.218
CYP3a4-inh 0.186
CYP3a4-sub 0.103
Excretion
CL 4.862
T12 0.509
Toxicity
hERG 0.023
Ames 0.063
ROA 0.973
SkinSen 0.787
Carcinogencity 0.813
EI 0.244
Respiratory 0.359
NR-Aromatase 0.898
Antiviral Prediction
Antiviral Yes
Prediction 0.620645
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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