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Chemoinformaics analysis of Fibralactone


Physiochemical Properties
Molecular Weight 372.373 nRot 1
Heavy Atom Molecular Weight 352.213 nRig 28
Exact Molecular Weight 372.121 nRing 7
Solubility: LogS -4.309 nHRing 5
Solubility: LogP 2.53 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 52.3499
nHD 1 BPOL 28.7441
Medicinal Chemistry Properties
QED 0.591
Synth 6.042
Natural Product Likeliness 3.404
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.921
Pgp-sub 0.009
HIA 0.017
CACO-2 -5.225
Distribution
MDCK 0.0000268
BBB 0.309
PPB 0.901432
VDSS 2.568
Metabolism
FU 0.112606
CYP1A2-inh 0.153
CYP1A2-sub 0.512
CYP2c19-inh 0.551
CYP2c19-sub 0.501
CYP2c9-inh 0.432
CYP2c9-sub 0.031
CYP2d6-inh 0.077
CYP2d6-sub 0.143
CYP3a4-inh 0.932
CYP3a4-sub 0.278
Excretion
CL 7.866
T12 0.278
Toxicity
hERG 0.048
Ames 0.26
ROA 0.914
SkinSen 0.164
Carcinogencity 0.838
EI 0.075
Respiratory 0.957
NR-Aromatase 0.84
Antiviral Prediction
Antiviral Yes
Prediction 0.636424
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