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Chemoinformaics analysis of Aristoloside


Physiochemical Properties
Molecular Weight 519.415 nRot 6
Heavy Atom Molecular Weight 498.247 nRig 28
Exact Molecular Weight 519.101 nRing 5
Solubility: LogS -4.029 nHRing 2
Solubility: LogP 1.487 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 3
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 13 No. of Arom Bond 16
nHA 12 APOL 63.9387
nHD 5 BPOL 31.7813
Medicinal Chemistry Properties
QED 0.171
Synth 4.196
Natural Product Likeliness 1.448
NR-PPAR-gamma 0.489
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.912
HIA 0.205
CACO-2 -6.28
Distribution
MDCK 0.0000908
BBB 0.028
PPB 0.819615
VDSS 0.653
Metabolism
FU 0.150448
CYP1A2-inh 0.044
CYP1A2-sub 0.122
CYP2c19-inh 0.022
CYP2c19-sub 0.072
CYP2c9-inh 0.008
CYP2c9-sub 0.108
CYP2d6-inh 0.034
CYP2d6-sub 0.117
CYP3a4-inh 0.025
CYP3a4-sub 0.006
Excretion
CL 2.447
T12 0.272
Toxicity
hERG 0.063
Ames 0.754
ROA 0.019
SkinSen 0.13
Carcinogencity 0.929
EI 0.011
Respiratory 0.532
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.811999
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