Chemoinformaics analysis of Butyl furyl ketone


Molecular Weight 152.193 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 6
Exact Molecular Weight 152.084 nRing 1
Solubility: LogS -2.417 nHRing 1
Solubility: LogP 2.537 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 24.6355
nHD 0 BPOL 14.6425
QED 0.621
Synth 1.971
Natural Product Likeliness -0.669
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.013
HIA 0.005
CACO-2 -4.386
MDCK 0.0000276
BBB 0.905
PPB 0.908705
VDSS 1.483
FU 0.228141
CYP1A2-inh 0.959
CYP1A2-sub 0.754
CYP2c19-inh 0.74
CYP2c19-sub 0.11
CYP2c9-inh 0.57
CYP2c9-sub 0.322
CYP2d6-inh 0.016
CYP2d6-sub 0.226
CYP3a4-inh 0.027
CYP3a4-sub 0.201
CL 9.619
T12 0.793
hERG 0.071
Ames 0.051
ROA 0.949
SkinSen 0.114
Carcinogencity 0.775
EI 0.987
Respiratory 0.936
NR-Aromatase 0.014
Antiviral No
Prediction 0.930191