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

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Chemoinformaics analysis of Populin


Physiochemical Properties
Molecular Weight 390.388 nRot 6
Heavy Atom Molecular Weight 368.212 nRig 19
Exact Molecular Weight 390.131 nRing 3
Solubility: LogS -3.063 nHRing 1
Solubility: LogP 1.522 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 54.4854
nHD 4 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.516
Synth 3.366
Natural Product Likeliness 1.125
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.003
HIA 0.136
CACO-2 -5.618
Distribution
MDCK 0.0000318
BBB 0.412
PPB 0.920044
VDSS 0.765
Metabolism
FU 0.0442224
CYP1A2-inh 0.116
CYP1A2-sub 0.039
CYP2c19-inh 0.024
CYP2c19-sub 0.062
CYP2c9-inh 0.015
CYP2c9-sub 0.114
CYP2d6-inh 0.234
CYP2d6-sub 0.23
CYP3a4-inh 0.011
CYP3a4-sub 0.141
Excretion
CL 4.733
T12 0.926
Toxicity
hERG 0.201
Ames 0.121
ROA 0.007
SkinSen 0.359
Carcinogencity 0.266
EI 0.787
Respiratory 0.01
NR-Aromatase 0.103
Antiviral Prediction
Antiviral No
Prediction 0.603516
OSADHI

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