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

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Chemoinformaics analysis of Lutonarin


Physiochemical Properties
Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.067 nHRing 3
Solubility: LogP -0.618 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 11 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.126
Synth 4.814
Natural Product Likeliness 1.774
NR-PPAR-gamma 0.475
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.967
HIA 0.95
CACO-2 -6.428
Distribution
MDCK 0.0000461
BBB 0.185
PPB 0.766319
VDSS 0.601
Metabolism
FU 0.29444
CYP1A2-inh 0.02
CYP1A2-sub 0.015
CYP2c19-inh 0.006
CYP2c19-sub 0.055
CYP2c9-inh 0
CYP2c9-sub 0.131
CYP2d6-inh 0.002
CYP2d6-sub 0.138
CYP3a4-inh 0.006
CYP3a4-sub 0.002
Excretion
CL 1.399
T12 0.723
Toxicity
hERG 0.253
Ames 0.603
ROA 0.017
SkinSen 0.229
Carcinogencity 0.041
EI 0.016
Respiratory 0.017
NR-Aromatase 0.845
Antiviral Prediction
Antiviral Yes
Prediction 0.795319
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