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

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Chemoinformaics analysis of dl-Tetrandrine


Physiochemical Properties
Molecular Weight 622.762 nRot 4
Heavy Atom Molecular Weight 580.426 nRig 42
Exact Molecular Weight 622.304 nRing 8
Solubility: LogS -5.145 nHRing 4
Solubility: LogP 5.994 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 46 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 98.4773
nHD 0 BPOL 55.9707
Medicinal Chemistry Properties
QED 0.238
Synth 5.725
Natural Product Likeliness 1.667
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.192
HIA 0.006
CACO-2 -5.618
Distribution
MDCK 0.0000247
BBB 0.287
PPB 0.71774
VDSS 0.929
Metabolism
FU 0.135255
CYP1A2-inh 0.041
CYP1A2-sub 0.971
CYP2c19-inh 0.062
CYP2c19-sub 0.981
CYP2c9-inh 0.024
CYP2c9-sub 0.602
CYP2d6-inh 0.01
CYP2d6-sub 0.964
CYP3a4-inh 0.101
CYP3a4-sub 0.962
Excretion
CL 9.019
T12 0.18
Toxicity
hERG 0.987
Ames 0.084
ROA 0.216
SkinSen 0.532
Carcinogencity 0.031
EI 0.004
Respiratory 0.511
NR-Aromatase 0.471
Antiviral Prediction
Antiviral Yes
Prediction 0.887366
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A database of all the medicinal plants having PAN India presence.
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