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

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Chemoinformaics analysis of (+)-OXYPEUCEDANIN


Physiochemical Properties
Molecular Weight 286.283 nRot 3
Heavy Atom Molecular Weight 272.171 nRig 19
Exact Molecular Weight 286.084 nRing 4
Solubility: LogS -3.983 nHRing 3
Solubility: LogP 3.157 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 40.0651
nHD 0 BPOL 21.8569
Medicinal Chemistry Properties
QED 0.547
Synth 3.265
Natural Product Likeliness 1.82
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.067
Pgp-sub 0.15
HIA 0.005
CACO-2 -4.775
Distribution
MDCK 0.0000257
BBB 0.016
PPB 0.878138
VDSS 0.941
Metabolism
FU 0.103736
CYP1A2-inh 0.976
CYP1A2-sub 0.795
CYP2c19-inh 0.463
CYP2c19-sub 0.251
CYP2c9-inh 0.416
CYP2c9-sub 0.616
CYP2d6-inh 0.664
CYP2d6-sub 0.821
CYP3a4-inh 0.303
CYP3a4-sub 0.459
Excretion
CL 10.73
T12 0.191
Toxicity
hERG 0.189
Ames 0.065
ROA 0.36
SkinSen 0.253
Carcinogencity 0.778
EI 0.599
Respiratory 0.583
NR-Aromatase 0.29
Antiviral Prediction
Antiviral Yes
Prediction 0.800084
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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