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

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Chemoinformaics analysis of TAGITININ E


Physiochemical Properties
Molecular Weight 350.411 nRot 2
Heavy Atom Molecular Weight 324.203 nRig 19
Exact Molecular Weight 350.173 nRing 3
Solubility: LogS -1.873 nHRing 2
Solubility: LogP 1.022 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 53.8786
nHD 1 BPOL 33.0274
Medicinal Chemistry Properties
QED 0.354
Synth 5.068
Natural Product Likeliness 3.354
NR-PPAR-gamma 0.926
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.004
HIA 0.464
CACO-2 -4.866
Distribution
MDCK 0.0000163
BBB 0.452
PPB 0.486689
VDSS 1.241
Metabolism
FU 0.338243
CYP1A2-inh 0.031
CYP1A2-sub 0.119
CYP2c19-inh 0.032
CYP2c19-sub 0.784
CYP2c9-inh 0.086
CYP2c9-sub 0.075
CYP2d6-inh 0.008
CYP2d6-sub 0.291
CYP3a4-inh 0.222
CYP3a4-sub 0.391
Excretion
CL 11.645
T12 0.176
Toxicity
hERG 0.012
Ames 0.051
ROA 0.709
SkinSen 0.129
Carcinogencity 0.089
EI 0.02
Respiratory 0.9
NR-Aromatase 0.094
Antiviral Prediction
Antiviral Yes
Prediction 0.775379
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A database of all the medicinal plants having PAN India presence.
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