Chemoinformaics analysis of 5-PENTYLOXOLAN-2-ONE


Molecular Weight 156.225 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 30
Exact Molecular Weight 156.115 nRing 1
Solubility: LogS -8.076 nHRing 1
Solubility: LogP 4.514 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3027
nHD 0 BPOL 18.6553
QED 0.457
Synth 2.663
Natural Product Likeliness 0.69
NR-PPAR-gamma 0.05
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.898
MDCK 0.0000719
BBB 0.28
PPB 0.920904
VDSS 0.528
FU 0.00939244
CYP1A2-inh 0.981
CYP1A2-sub 0.172
CYP2c19-inh 0.964
CYP2c19-sub 0.187
CYP2c9-inh 0.697
CYP2c9-sub 0.929
CYP2d6-inh 0.899
CYP2d6-sub 0.933
CYP3a4-inh 0.932
CYP3a4-sub 0.089
CL 13.199
T12 0.111
hERG 0.045
Ames 0.93
ROA 0.042
SkinSen 0.845
Carcinogencity 0.958
EI 0.795
Respiratory 0.678
NR-Aromatase 0.09
Antiviral No
Prediction 0.931437