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

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Chemoinformaics analysis of FISETINIDIN


Physiochemical Properties
Molecular Weight 271.248 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 17
Exact Molecular Weight 271.06 nRing 3
Solubility: LogS -3.498 nHRing 1
Solubility: LogP 3.273 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 4 APOL 36.3947
nHD 4 BPOL 12.7713
Medicinal Chemistry Properties
QED 0.403
Synth 2.956
Natural Product Likeliness 1.55
NR-PPAR-gamma 0.827
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.021
HIA 0.014
CACO-2 -4.959
Distribution
MDCK 0.0000101
BBB 0.011
PPB 0.977386
VDSS 0.64
Metabolism
FU 0.0319391
CYP1A2-inh 0.817
CYP1A2-sub 0.188
CYP2c19-inh 0.065
CYP2c19-sub 0.05
CYP2c9-inh 0.172
CYP2c9-sub 0.686
CYP2d6-inh 0.401
CYP2d6-sub 0.398
CYP3a4-inh 0.3
CYP3a4-sub 0.098
Excretion
CL 15.036
T12 0.917
Toxicity
hERG 0.031
Ames 0.569
ROA 0.207
SkinSen 0.926
Carcinogencity 0.195
EI 0.947
Respiratory 0.203
NR-Aromatase 0.936
Antiviral Prediction
Antiviral Yes
Prediction 0.781617
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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