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

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Chemoinformaics analysis of THALFOETIDINE


Physiochemical Properties
Molecular Weight 638.761 nRot 4
Heavy Atom Molecular Weight 596.425 nRig 42
Exact Molecular Weight 638.299 nRing 8
Solubility: LogS -3.707 nHRing 4
Solubility: LogP 5.218 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 47 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 8 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 7 No. of Arom Bond 24
nHA 9 APOL 99.2793
nHD 1 BPOL 55.9707
Medicinal Chemistry Properties
QED 0.258
Synth 5.996
Natural Product Likeliness 1.816
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.331
HIA 0.011
CACO-2 -5.388
Distribution
MDCK 0.0000248
BBB 0.16
PPB 0.748825
VDSS 0.884
Metabolism
FU 0.217176
CYP1A2-inh 0.038
CYP1A2-sub 0.968
CYP2c19-inh 0.054
CYP2c19-sub 0.973
CYP2c9-inh 0.029
CYP2c9-sub 0.647
CYP2d6-inh 0.006
CYP2d6-sub 0.952
CYP3a4-inh 0.06
CYP3a4-sub 0.961
Excretion
CL 8.338
T12 0.289
Toxicity
hERG 0.98
Ames 0.079
ROA 0.419
SkinSen 0.923
Carcinogencity 0.028
EI 0.004
Respiratory 0.519
NR-Aromatase 0.35
Antiviral Prediction
Antiviral Yes
Prediction 0.957857
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A database of all the medicinal plants having PAN India presence.
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