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

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Chemoinformaics analysis of PHYGRINE


Physiochemical Properties
Molecular Weight 280.412 nRot 6
Heavy Atom Molecular Weight 252.188 nRig 12
Exact Molecular Weight 280.215 nRing 2
Solubility: LogS -0.492 nHRing 2
Solubility: LogP 0.239 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 49.1942
nHD 0 BPOL 33.2458
Medicinal Chemistry Properties
QED 0.745
Synth 3.881
Natural Product Likeliness 0.926
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.101
Pgp-sub 0.157
HIA 0.399
CACO-2 -4.931
Distribution
MDCK 0.00000527
BBB 0.572
PPB 0.264437
VDSS 1.308
Metabolism
FU 0.827703
CYP1A2-inh 0.004
CYP1A2-sub 0.075
CYP2c19-inh 0.014
CYP2c19-sub 0.962
CYP2c9-inh 0
CYP2c9-sub 0.054
CYP2d6-inh 0.543
CYP2d6-sub 0.905
CYP3a4-inh 0.001
CYP3a4-sub 0.736
Excretion
CL 11.613
T12 0.734
Toxicity
hERG 0.096
Ames 0.119
ROA 0.05
SkinSen 0.732
Carcinogencity 0.473
EI 0.019
Respiratory 0.948
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.603554
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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