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

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Chemoinformaics analysis of LUPANONE


Physiochemical Properties
Molecular Weight 426.729 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 426.386 nRing 5
Solubility: LogS -6.912 nHRing 0
Solubility: LogP 7.496 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 81 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 84.2417
nHD 0 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.412
Synth 4.78
Natural Product Likeliness 2.795
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.266
Pgp-sub 0
HIA 0.04
CACO-2 -5.123
Distribution
MDCK 0.00000719
BBB 0.859
PPB 0.993897
VDSS 1.531
Metabolism
FU 0.0182895
CYP1A2-inh 0.022
CYP1A2-sub 0.574
CYP2c19-inh 0.075
CYP2c19-sub 0.981
CYP2c9-inh 0.075
CYP2c9-sub 0.507
CYP2d6-inh 0.018
CYP2d6-sub 0.462
CYP3a4-inh 0.149
CYP3a4-sub 0.841
Excretion
CL 18.035
T12 0.021
Toxicity
hERG 0.014
Ames 0.021
ROA 0.206
SkinSen 0.048
Carcinogencity 0.015
EI 0.212
Respiratory 0.96
NR-Aromatase 0.452
Antiviral Prediction
Antiviral No
Prediction 0.784692
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