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

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Chemoinformaics analysis of Apetaline B


Physiochemical Properties
Molecular Weight 573.694 nRot 5
Heavy Atom Molecular Weight 534.382 nRig 36
Exact Molecular Weight 573.295 nRing 6
Solubility: LogS -3.689 nHRing 4
Solubility: LogP 2.661 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 88.9549
nHD 2 BPOL 50.6031
Medicinal Chemistry Properties
QED 0.586
Synth 5.955
Natural Product Likeliness 1.236
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.987
Pgp-sub 0.037
HIA 0.719
CACO-2 -5.166
Distribution
MDCK 0.000018
BBB 0.111
PPB 0.870505
VDSS 0.558
Metabolism
FU 0.106097
CYP1A2-inh 0.008
CYP1A2-sub 0.054
CYP2c19-inh 0.333
CYP2c19-sub 0.801
CYP2c9-inh 0.532
CYP2c9-sub 0.636
CYP2d6-inh 0.015
CYP2d6-sub 0.382
CYP3a4-inh 0.887
CYP3a4-sub 0.797
Excretion
CL 3.352
T12 0.591
Toxicity
hERG 0.076
Ames 0.061
ROA 0.955
SkinSen 0.029
Carcinogencity 0.548
EI 0.004
Respiratory 0.056
NR-Aromatase 0.055
Antiviral Prediction
Antiviral Yes
Prediction 0.89122
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