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

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Chemoinformaics analysis of Lirofolines A


Physiochemical Properties
Molecular Weight 648.848 nRot 6
Heavy Atom Molecular Weight 600.464 nRig 23
Exact Molecular Weight 648.368 nRing 11
Solubility: LogS -4.334 nHRing 7
Solubility: LogP 3.63 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 96 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 48 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 6 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 40 No. of Saturated Rings 5
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 20
nHA 8 APOL 106.414
nHD 0 BPOL 60.2019
Medicinal Chemistry Properties
QED 0.809
Synth 5.385
Natural Product Likeliness 0.606
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.418
Pgp-sub 0.079
HIA 0.289
CACO-2 -4.707
Distribution
MDCK 0.0000135
BBB 0.992
PPB 0.910242
VDSS 1.679
Metabolism
FU 0.0652164
CYP1A2-inh 0.821
CYP1A2-sub 0.825
CYP2c19-inh 0.851
CYP2c19-sub 0.904
CYP2c9-inh 0.592
CYP2c9-sub 0.817
CYP2d6-inh 0.392
CYP2d6-sub 0.894
CYP3a4-inh 0.58
CYP3a4-sub 0.451
Excretion
CL 11.258
T12 0.15
Toxicity
hERG 0.083
Ames 0.909
ROA 0.45
SkinSen 0.129
Carcinogencity 0.899
EI 0.072
Respiratory 0.927
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.713088
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