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Chemoinformaics analysis of Floribundone 1


Physiochemical Properties
Molecular Weight 566.518 nRot 3
Heavy Atom Molecular Weight 544.342 nRig 36
Exact Molecular Weight 566.121 nRing 6
Solubility: LogS -9.218 nHRing 0
Solubility: LogP 6.556 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 10 No. of Arom Bond 24
nHA 10 APOL 76.1294
nHD 4 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.242
Synth 3.047
Natural Product Likeliness 1.015
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.821
Pgp-sub 0.029
HIA 0.874
CACO-2 -6.128
Distribution
MDCK 0.000011
BBB 0.001
PPB 0.966906
VDSS 0.113
Metabolism
FU 0.00990288
CYP1A2-inh 0.492
CYP1A2-sub 0.907
CYP2c19-inh 0.135
CYP2c19-sub 0.059
CYP2c9-inh 0.462
CYP2c9-sub 0.149
CYP2d6-inh 0
CYP2d6-sub 0.154
CYP3a4-inh 0.165
CYP3a4-sub 0.109
Excretion
CL 4.674
T12 0.008
Toxicity
hERG 0.029
Ames 0.323
ROA 0.092
SkinSen 0.086
Carcinogencity 0.248
EI 0.906
Respiratory 0.012
NR-Aromatase 0.309
Antiviral Prediction
Antiviral Yes
Prediction 0.781591
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