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Chemoinformaics analysis of Foeniculoside IX


Physiochemical Properties
Molecular Weight 192.17 nRot 1
Heavy Atom Molecular Weight 184.106 nRig 12
Exact Molecular Weight 192.042 nRing 2
Solubility: LogS -2.224 nHRing 1
Solubility: LogP 1.042 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 25.2423
nHD 1 BPOL 12.3657
Medicinal Chemistry Properties
QED 0.695
Synth 2.009
Natural Product Likeliness 0.819
NR-PPAR-gamma 0.819
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.63
HIA 0.008
CACO-2 -4.756
Distribution
MDCK 0.0000176
BBB 0.181
PPB 0.828763
VDSS 0.676
Metabolism
FU 0.207252
CYP1A2-inh 0.958
CYP1A2-sub 0.957
CYP2c19-inh 0.235
CYP2c19-sub 0.159
CYP2c9-inh 0.053
CYP2c9-sub 0.826
CYP2d6-inh 0.537
CYP2d6-sub 0.883
CYP3a4-inh 0.163
CYP3a4-sub 0.432
Excretion
CL 13.013
T12 0.863
Toxicity
hERG 0.125
Ames 0.208
ROA 0.22
SkinSen 0.482
Carcinogencity 0.867
EI 0.971
Respiratory 0.139
NR-Aromatase 0.247
Antiviral Prediction
Antiviral No
Prediction 0.762794
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