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Chemoinformaics analysis of Leptolepisol D


Physiochemical Properties
Molecular Weight 556.608 nRot 13
Heavy Atom Molecular Weight 520.32 nRig 22
Exact Molecular Weight 556.231 nRing 4
Solubility: LogS -3.899 nHRing 1
Solubility: LogP 1.764 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 82.1245
nHD 5 BPOL 44.7955
Medicinal Chemistry Properties
QED 0.213
Synth 4.023
Natural Product Likeliness 1.526
NR-PPAR-gamma 0.795
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.858
Pgp-sub 0.036
HIA 0.265
CACO-2 -5.434
Distribution
MDCK 0.0000146
BBB 0.149
PPB 0.769661
VDSS 1.027
Metabolism
FU 0.127213
CYP1A2-inh 0.013
CYP1A2-sub 0.571
CYP2c19-inh 0.036
CYP2c19-sub 0.864
CYP2c9-inh 0.125
CYP2c9-sub 0.718
CYP2d6-inh 0.07
CYP2d6-sub 0.851
CYP3a4-inh 0.842
CYP3a4-sub 0.925
Excretion
CL 8.236
T12 0.531
Toxicity
hERG 0.113
Ames 0.088
ROA 0.369
SkinSen 0.188
Carcinogencity 0.041
EI 0.006
Respiratory 0.006
NR-Aromatase 0.634
Antiviral Prediction
Antiviral Yes
Prediction 0.896623
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