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

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Chemoinformaics analysis of THALICTRININE


Physiochemical Properties
Molecular Weight 664.711 nRot 5
Heavy Atom Molecular Weight 628.423 nRig 43
Exact Molecular Weight 664.242 nRing 8
Solubility: LogS -5.846 nHRing 4
Solubility: LogP 5.543 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 5
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 4
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 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 28
No. of Oxygen atom 9 No. of Arom Bond 29
nHA 11 APOL 96.8825
nHD 1 BPOL 51.9855
Medicinal Chemistry Properties
QED 0.212
Synth 5.602
Natural Product Likeliness 1.488
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.56
HIA 0.015
CACO-2 -5.501
Distribution
MDCK 0.0000324
BBB 0.027
PPB 0.847504
VDSS 0.458
Metabolism
FU 0.116168
CYP1A2-inh 0.051
CYP1A2-sub 0.979
CYP2c19-inh 0.227
CYP2c19-sub 0.849
CYP2c9-inh 0.293
CYP2c9-sub 0.794
CYP2d6-inh 0.001
CYP2d6-sub 0.903
CYP3a4-inh 0.217
CYP3a4-sub 0.942
Excretion
CL 6.889
T12 0.232
Toxicity
hERG 0.912
Ames 0.215
ROA 0.893
SkinSen 0.452
Carcinogencity 0.055
EI 0.006
Respiratory 0.694
NR-Aromatase 0.552
Antiviral Prediction
Antiviral Yes
Prediction 0.908691
OSADHI

A database of all the medicinal plants having PAN India presence.
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