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Chemoinformaics analysis of Furfuryl acetate


Physiochemical Properties
Molecular Weight 140.138 nRot 2
Heavy Atom Molecular Weight 132.074 nRig 6
Exact Molecular Weight 140.047 nRing 1
Solubility: LogS -1.182 nHRing 1
Solubility: LogP 1.171 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 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 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 19.4303
nHD 0 BPOL 12.3657
Medicinal Chemistry Properties
QED 0.582
Synth 1.963
Natural Product Likeliness -0.325
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.007
CACO-2 -4.338
Distribution
MDCK 0.0000504
BBB 0.983
PPB 0.629103
VDSS 1.927
Metabolism
FU 0.626126
CYP1A2-inh 0.9
CYP1A2-sub 0.111
CYP2c19-inh 0.492
CYP2c19-sub 0.314
CYP2c9-inh 0.032
CYP2c9-sub 0.112
CYP2d6-inh 0.011
CYP2d6-sub 0.313
CYP3a4-inh 0.01
CYP3a4-sub 0.324
Excretion
CL 8.325
T12 0.901
Toxicity
hERG 0.239
Ames 0.531
ROA 0.43
SkinSen 0.146
Carcinogencity 0.687
EI 0.984
Respiratory 0.176
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.916228
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