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Chemoinformaics analysis of Fumariline


Physiochemical Properties
Molecular Weight 351.358 nRot 0
Heavy Atom Molecular Weight 334.222 nRig 30
Exact Molecular Weight 351.111 nRing 6
Solubility: LogS -4.913 nHRing 3
Solubility: LogP 3.047 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 49.8455
nHD 0 BPOL 26.5765
Medicinal Chemistry Properties
QED 0.726
Synth 3.995
Natural Product Likeliness 1.46
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.022
Pgp-sub 0.002
HIA 0.001
CACO-2 -5.11
Distribution
MDCK 0.0000273
BBB 0.951
PPB 0.921696
VDSS 2.521
Metabolism
FU 0.04744
CYP1A2-inh 0.906
CYP1A2-sub 0.681
CYP2c19-inh 0.975
CYP2c19-sub 0.937
CYP2c9-inh 0.782
CYP2c9-sub 0.885
CYP2d6-inh 0.972
CYP2d6-sub 0.901
CYP3a4-inh 0.975
CYP3a4-sub 0.929
Excretion
CL 16.47
T12 0.118
Toxicity
hERG 0.212
Ames 0.64
ROA 0.223
SkinSen 0.03
Carcinogencity 0.946
EI 0.011
Respiratory 0.181
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.784611
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