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

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Chemoinformaics analysis of SONCHUSIDE-A


Physiochemical Properties
Molecular Weight 412.479 nRot 3
Heavy Atom Molecular Weight 380.223 nRig 21
Exact Molecular Weight 412.21 nRing 3
Solubility: LogS -2.373 nHRing 2
Solubility: LogP 0.93 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 62.8234
nHD 4 BPOL 38.1786
Medicinal Chemistry Properties
QED 0.388
Synth 5.137
Natural Product Likeliness 2.956
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.565
HIA 0.904
CACO-2 -5.251
Distribution
MDCK 0.000210168
BBB 0.161
PPB 0.676727
VDSS 1.24
Metabolism
FU 0.200717
CYP1A2-inh 0.011
CYP1A2-sub 0.098
CYP2c19-inh 0.01
CYP2c19-sub 0.479
CYP2c9-inh 0.001
CYP2c9-sub 0.226
CYP2d6-inh 0.002
CYP2d6-sub 0.153
CYP3a4-inh 0.025
CYP3a4-sub 0.185
Excretion
CL 2.502
T12 0.187
Toxicity
hERG 0.011
Ames 0.161
ROA 0.172
SkinSen 0.026
Carcinogencity 0.292
EI 0.007
Respiratory 0.106
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.566159
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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