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

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Chemoinformaics analysis of Herpetetradione


Physiochemical Properties
Molecular Weight 746.762 nRot 14
Heavy Atom Molecular Weight 704.426 nRig 35
Exact Molecular Weight 746.257 nRing 6
Solubility: LogS -4.212 nHRing 2
Solubility: LogP 2.698 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 4
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 14 No. of Arom Bond 24
nHA 14 APOL 106.033
nHD 6 BPOL 54.2867
Medicinal Chemistry Properties
QED 0.098
Synth 4.916
Natural Product Likeliness 0.643
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.909
Pgp-sub 0.212
HIA 0.924
CACO-2 -5.868
Distribution
MDCK 0.0000113
BBB 0.009
PPB 0.927709
VDSS 0.415
Metabolism
FU 0.0747609
CYP1A2-inh 0.008
CYP1A2-sub 0.93
CYP2c19-inh 0.025
CYP2c19-sub 0.537
CYP2c9-inh 0.544
CYP2c9-sub 0.599
CYP2d6-inh 0.015
CYP2d6-sub 0.27
CYP3a4-inh 0.292
CYP3a4-sub 0.879
Excretion
CL 4.354
T12 0.506
Toxicity
hERG 0.042
Ames 0.058
ROA 0.973
SkinSen 0.24
Carcinogencity 0.032
EI 0.037
Respiratory 0.012
NR-Aromatase 0.742
Antiviral Prediction
Antiviral Yes
Prediction 0.857783
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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