Chemoinformaics analysis of Furyl hydroxymethyl ketone


Molecular Weight 126.111 nRot 2
Heavy Atom Molecular Weight 120.063 nRig 6
Exact Molecular Weight 126.032 nRing 1
Solubility: LogS -0.802 nHRing 1
Solubility: LogP 0.282 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 16.4268
nHD 1 BPOL 8.62324
QED 0.585
Synth 2.319
Natural Product Likeliness -0.33
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.009
HIA 0.007
CACO-2 -4.561
MDCK 0.0000333
BBB 0.99
PPB 0.528452
VDSS 0.436
FU 0.670701
CYP1A2-inh 0.362
CYP1A2-sub 0.093
CYP2c19-inh 0.038
CYP2c19-sub 0.066
CYP2c9-inh 0.012
CYP2c9-sub 0.073
CYP2d6-inh 0.004
CYP2d6-sub 0.26
CYP3a4-inh 0.006
CYP3a4-sub 0.221
CL 6.974
T12 0.88
hERG 0.076
Ames 0.246
ROA 0.952
SkinSen 0.22
Carcinogencity 0.743
EI 0.995
Respiratory 0.955
NR-Aromatase 0.008
Antiviral No
Prediction 0.918019