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

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Chemoinformaics analysis of THUNBERGINOL A


Physiochemical Properties
Molecular Weight 270.24 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 18
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -3.627 nHRing 1
Solubility: LogP 3.155 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 35.7279
nHD 3 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.591
Synth 2.343
Natural Product Likeliness 1.066
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.484
HIA 0.013
CACO-2 -4.879
Distribution
MDCK 0.000012
BBB 0.019
PPB 0.985631
VDSS 0.394
Metabolism
FU 0.0239925
CYP1A2-inh 0.979
CYP1A2-sub 0.129
CYP2c19-inh 0.381
CYP2c19-sub 0.051
CYP2c9-inh 0.6
CYP2c9-sub 0.847
CYP2d6-inh 0.696
CYP2d6-sub 0.675
CYP3a4-inh 0.439
CYP3a4-sub 0.122
Excretion
CL 7.163
T12 0.836
Toxicity
hERG 0.028
Ames 0.211
ROA 0.15
SkinSen 0.949
Carcinogencity 0.362
EI 0.951
Respiratory 0.226
NR-Aromatase 0.868
Antiviral Prediction
Antiviral Yes
Prediction 0.780927
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