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

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Chemoinformaics analysis of ALBANIN-G


Physiochemical Properties
Molecular Weight 760.836 nRot 9
Heavy Atom Molecular Weight 716.484 nRig 39
Exact Molecular Weight 760.288 nRing 6
Solubility: LogS -1.835 nHRing 1
Solubility: LogP 8.305 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 100 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 45 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 11 No. of Arom Bond 29
nHA 11 APOL 113.311
nHD 8 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.053
Synth 4.847
Natural Product Likeliness 1.727
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.145
Pgp-sub 0.024
HIA 0.337
CACO-2 -5.757
Distribution
MDCK 0.00000694
BBB 0
PPB 0.984466
VDSS 0.637
Metabolism
FU 0.0403097
CYP1A2-inh 0.329
CYP1A2-sub 0.171
CYP2c19-inh 0.952
CYP2c19-sub 0.04
CYP2c9-inh 0.857
CYP2c9-sub 0.966
CYP2d6-inh 0.431
CYP2d6-sub 0.225
CYP3a4-inh 0.134
CYP3a4-sub 0.098
Excretion
CL 6.246
T12 0.148
Toxicity
hERG 0.014
Ames 0.569
ROA 0.824
SkinSen 0.941
Carcinogencity 0.034
EI 0.847
Respiratory 0.022
NR-Aromatase 0.978
Antiviral Prediction
Antiviral Yes
Prediction 0.809438
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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