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

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Chemoinformaics analysis of PENDULETIN


Physiochemical Properties
Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.721 nHRing 1
Solubility: LogP 2.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
Medicinal Chemistry Properties
QED 0.751
Synth 2.365
Natural Product Likeliness 1.272
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.758
Distribution
MDCK 0.0000196
BBB 0.009
PPB 0.89649
VDSS 0.79
Metabolism
FU 0.136491
CYP1A2-inh 0.748
CYP1A2-sub 0.967
CYP2c19-inh 0.563
CYP2c19-sub 0.157
CYP2c9-inh 0.8
CYP2c9-sub 0.874
CYP2d6-inh 0.384
CYP2d6-sub 0.633
CYP3a4-inh 0.533
CYP3a4-sub 0.271
Excretion
CL 4.363
T12 0.858
Toxicity
hERG 0.081
Ames 0.513
ROA 0.349
SkinSen 0.26
Carcinogencity 0.097
EI 0.753
Respiratory 0.108
NR-Aromatase 0.894
Antiviral Prediction
Antiviral Yes
Prediction 0.850871
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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