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Chemoinformaics analysis of Cucullamide


Physiochemical Properties
Molecular Weight 450.535 nRot 12
Heavy Atom Molecular Weight 420.295 nRig 17
Exact Molecular Weight 450.215 nRing 2
Solubility: LogS -4.286 nHRing 0
Solubility: LogP 3.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 69.6338
nHD 2 BPOL 37.3122
Medicinal Chemistry Properties
QED 0.222
Synth 3.01
Natural Product Likeliness 0.051
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.006
HIA 0.027
CACO-2 -4.887
Distribution
MDCK 0.0000319
BBB 0.775
PPB 0.969159
VDSS 0.444
Metabolism
FU 0.0121015
CYP1A2-inh 0.743
CYP1A2-sub 0.122
CYP2c19-inh 0.91
CYP2c19-sub 0.104
CYP2c9-inh 0.896
CYP2c9-sub 0.943
CYP2d6-inh 0.868
CYP2d6-sub 0.728
CYP3a4-inh 0.954
CYP3a4-sub 0.218
Excretion
CL 7.792
T12 0.868
Toxicity
hERG 0.326
Ames 0.011
ROA 0.045
SkinSen 0.919
Carcinogencity 0.268
EI 0.021
Respiratory 0.383
NR-Aromatase 0.021
Antiviral Prediction
Antiviral Yes
Prediction 0.70649
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