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

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Chemoinformaics analysis of Lucidioline


Physiochemical Properties
Molecular Weight 263.381 nRot 0
Heavy Atom Molecular Weight 238.181 nRig 19
Exact Molecular Weight 263.189 nRing 4
Solubility: LogS -2.538 nHRing 2
Solubility: LogP 2.204 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 46.0938
nHD 2 BPOL 26.7902
Medicinal Chemistry Properties
QED 0.652
Synth 5.887
Natural Product Likeliness 2.485
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.446
CACO-2 -4.652
Distribution
MDCK 0.0000063
BBB 0.816
PPB 0.537001
VDSS 2.698
Metabolism
FU 0.533727
CYP1A2-inh 0.028
CYP1A2-sub 0.471
CYP2c19-inh 0.024
CYP2c19-sub 0.93
CYP2c9-inh 0.011
CYP2c9-sub 0.396
CYP2d6-inh 0.145
CYP2d6-sub 0.774
CYP3a4-inh 0.03
CYP3a4-sub 0.61
Excretion
CL 15.291
T12 0.076
Toxicity
hERG 0.04
Ames 0.108
ROA 0.79
SkinSen 0.039
Carcinogencity 0.746
EI 0.011
Respiratory 0.967
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.575511
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