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

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Chemoinformaics analysis of THALICTINE


Physiochemical Properties
Molecular Weight 608.735 nRot 3
Heavy Atom Molecular Weight 568.415 nRig 42
Exact Molecular Weight 608.289 nRing 8
Solubility: LogS -4.327 nHRing 4
Solubility: LogP 5.442 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 10 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 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 95.4737
nHD 1 BPOL 52.2283
Medicinal Chemistry Properties
QED 0.271
Synth 6.051
Natural Product Likeliness 1.881
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.054
HIA 0.006
CACO-2 -5.638
Distribution
MDCK 0.0000219
BBB 0.308
PPB 0.866173
VDSS 1.022
Metabolism
FU 0.100627
CYP1A2-inh 0.053
CYP1A2-sub 0.967
CYP2c19-inh 0.056
CYP2c19-sub 0.973
CYP2c9-inh 0.026
CYP2c9-sub 0.559
CYP2d6-inh 0.012
CYP2d6-sub 0.959
CYP3a4-inh 0.05
CYP3a4-sub 0.957
Excretion
CL 9.883
T12 0.287
Toxicity
hERG 0.979
Ames 0.091
ROA 0.207
SkinSen 0.912
Carcinogencity 0.034
EI 0.004
Respiratory 0.531
NR-Aromatase 0.478
Antiviral Prediction
Antiviral Yes
Prediction 0.849171
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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