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

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Chemoinformaics analysis of THALICTHUBERINE


Physiochemical Properties
Molecular Weight 353.418 nRot 5
Heavy Atom Molecular Weight 330.234 nRig 20
Exact Molecular Weight 353.163 nRing 4
Solubility: LogS -5.378 nHRing 1
Solubility: LogP 4.337 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 5 APOL 54.7142
nHD 0 BPOL 31.7278
Medicinal Chemistry Properties
QED 0.652
Synth 2.458
Natural Product Likeliness 0.542
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.494
Pgp-sub 0.816
HIA 0.001
CACO-2 -4.612
Distribution
MDCK 0.0000299
BBB 0.972
PPB 0.837349
VDSS 1.882
Metabolism
FU 0.0466926
CYP1A2-inh 0.959
CYP1A2-sub 0.971
CYP2c19-inh 0.078
CYP2c19-sub 0.963
CYP2c9-inh 0.006
CYP2c9-sub 0.893
CYP2d6-inh 0.907
CYP2d6-sub 0.959
CYP3a4-inh 0.69
CYP3a4-sub 0.903
Excretion
CL 12.576
T12 0.169
Toxicity
hERG 0.955
Ames 0.688
ROA 0.646
SkinSen 0.927
Carcinogencity 0.777
EI 0.014
Respiratory 0.961
NR-Aromatase 0.341
Antiviral Prediction
Antiviral Yes
Prediction 0.692647
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A database of all the medicinal plants having PAN India presence.
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