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

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Chemoinformaics analysis of Taraxacin


Physiochemical Properties
Molecular Weight 242.274 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 242.094 nRing 3
Solubility: LogS -3.769 nHRing 1
Solubility: LogP 3.203 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 36.7911
nHD 0 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.749
Synth 4.028
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.272
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.102
HIA 0.006
CACO-2 -4.939
Distribution
MDCK 0.0000199
BBB 0.004
PPB 0.934338
VDSS 1.345
Metabolism
FU 0.0436449
CYP1A2-inh 0.966
CYP1A2-sub 0.553
CYP2c19-inh 0.161
CYP2c19-sub 0.802
CYP2c9-inh 0.209
CYP2c9-sub 0.213
CYP2d6-inh 0.057
CYP2d6-sub 0.193
CYP3a4-inh 0.047
CYP3a4-sub 0.245
Excretion
CL 4.751
T12 0.856
Toxicity
hERG 0.001
Ames 0.234
ROA 0.882
SkinSen 0.826
Carcinogencity 0.894
EI 0.095
Respiratory 0.971
NR-Aromatase 0.846
Antiviral Prediction
Antiviral No
Prediction 0.625999
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