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

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Chemoinformaics analysis of SOPHORABIOSIDE


Physiochemical Properties
Molecular Weight 578.523 nRot 6
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -4 nHRing 3
Solubility: LogP -0.555 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 8 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.174
Synth 4.61
Natural Product Likeliness 2.018
NR-PPAR-gamma 0.81
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.967
HIA 0.918
CACO-2 -6.322
Distribution
MDCK 0.0000801
BBB 0.202
PPB 0.822173
VDSS 0.672
Metabolism
FU 0.151898
CYP1A2-inh 0.013
CYP1A2-sub 0.028
CYP2c19-inh 0.016
CYP2c19-sub 0.059
CYP2c9-inh 0.003
CYP2c9-sub 0.403
CYP2d6-inh 0.015
CYP2d6-sub 0.18
CYP3a4-inh 0.016
CYP3a4-sub 0.011
Excretion
CL 1.274
T12 0.246
Toxicity
hERG 0.041
Ames 0.567
ROA 0.071
SkinSen 0.023
Carcinogencity 0.66
EI 0.007
Respiratory 0.022
NR-Aromatase 0.846
Antiviral Prediction
Antiviral Yes
Prediction 0.872432
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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