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

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Chemoinformaics analysis of Teucrin A


Physiochemical Properties
Molecular Weight 344.363 nRot 1
Heavy Atom Molecular Weight 324.203 nRig 25
Exact Molecular Weight 344.126 nRing 5
Solubility: LogS -3.709 nHRing 3
Solubility: LogP 2.906 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 6 APOL 49.8779
nHD 1 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.771
Synth 5.347
Natural Product Likeliness 2.338
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.55
HIA 0.006
CACO-2 -5.405
Distribution
MDCK 0.0000181
BBB 0.482
PPB 0.933205
VDSS 3.627
Metabolism
FU 0.0688616
CYP1A2-inh 0.059
CYP1A2-sub 0.624
CYP2c19-inh 0.038
CYP2c19-sub 0.345
CYP2c9-inh 0.579
CYP2c9-sub 0.458
CYP2d6-inh 0.041
CYP2d6-sub 0.331
CYP3a4-inh 0.129
CYP3a4-sub 0.275
Excretion
CL 14.581
T12 0.101
Toxicity
hERG 0.004
Ames 0.039
ROA 0.989
SkinSen 0.188
Carcinogencity 0.93
EI 0.016
Respiratory 0.985
NR-Aromatase 0.831
Antiviral Prediction
Antiviral Yes
Prediction 0.559392
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