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

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Chemoinformaics analysis of Apetaline A


Physiochemical Properties
Molecular Weight 561.639 nRot 6
Heavy Atom Molecular Weight 526.359 nRig 32
Exact Molecular Weight 561.259 nRing 5
Solubility: LogS -3.878 nHRing 3
Solubility: LogP 2.478 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 83.7498
nHD 4 BPOL 43.7402
Medicinal Chemistry Properties
QED 0.279
Synth 5.662
Natural Product Likeliness 1.014
NR-PPAR-gamma 0.71
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.064
HIA 0.532
CACO-2 -4.973
Distribution
MDCK 0.00000929
BBB 0.023
PPB 0.920331
VDSS 0.453
Metabolism
FU 0.0402719
CYP1A2-inh 0.008
CYP1A2-sub 0.029
CYP2c19-inh 0.293
CYP2c19-sub 0.074
CYP2c9-inh 0.722
CYP2c9-sub 0.818
CYP2d6-inh 0.012
CYP2d6-sub 0.198
CYP3a4-inh 0.896
CYP3a4-sub 0.322
Excretion
CL 0.859
T12 0.399
Toxicity
hERG 0.083
Ames 0.222
ROA 0.975
SkinSen 0.027
Carcinogencity 0.901
EI 0.005
Respiratory 0.034
NR-Aromatase 0.518
Antiviral Prediction
Antiviral Yes
Prediction 0.903636
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