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

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Chemoinformaics analysis of BETA-TRUXILLINE


Physiochemical Properties
Molecular Weight 658.792 nRot 8
Heavy Atom Molecular Weight 612.424 nRig 38
Exact Molecular Weight 658.325 nRing 7
Solubility: LogS -3.622 nHRing 4
Solubility: LogP 2.548 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 94 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 4
No. of Carbon atom 38 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 10 APOL 102.748
nHD 0 BPOL 59.9835
Medicinal Chemistry Properties
QED 0.306
Synth 5.951
Natural Product Likeliness 0.516
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.001
HIA 0.046
CACO-2 -5.129
Distribution
MDCK 0.000136851
BBB 0.096
PPB 0.5447
VDSS 2.278
Metabolism
FU 0.361454
CYP1A2-inh 0.004
CYP1A2-sub 0.052
CYP2c19-inh 0.047
CYP2c19-sub 0.962
CYP2c9-inh 0.037
CYP2c9-sub 0.051
CYP2d6-inh 0.846
CYP2d6-sub 0.87
CYP3a4-inh 0.672
CYP3a4-sub 0.946
Excretion
CL 12.082
T12 0.005
Toxicity
hERG 0.593
Ames 0.023
ROA 0.189
SkinSen 0.037
Carcinogencity 0.026
EI 0.003
Respiratory 0.485
NR-Aromatase 0
Antiviral Prediction
Antiviral Yes
Prediction 0.955808
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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