Chemoinformaics analysis of Oxacyclooctadecan-2-one


Molecular Weight 268.441 nRot 0
Heavy Atom Molecular Weight 236.185 nRig 27
Exact Molecular Weight 268.24 nRing 1
Solubility: LogS -3.641 nHRing 1
Solubility: LogP 1.864 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 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 51.3314
nHD 0 BPOL 34.7066
QED 0.187
Synth 6.335
Natural Product Likeliness 2.926
NR-PPAR-gamma 0.625
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.973
HIA 0.867
CACO-2 -5.272
MDCK 0.0000924
BBB 0.44
PPB 0.30443
VDSS 1.212
FU 0.470988
CYP1A2-inh 0.002
CYP1A2-sub 0.058
CYP2c19-inh 0.018
CYP2c19-sub 0.503
CYP2c9-inh 0.004
CYP2c9-sub 0.016
CYP2d6-inh 0.005
CYP2d6-sub 0.061
CYP3a4-inh 0.62
CYP3a4-sub 0.567
CL 2.98
T12 0.089
hERG 0.024
Ames 0.071
ROA 0.931
SkinSen 0.014
Carcinogencity 0.962
EI 0.012
Respiratory 0.073
NR-Aromatase 0.749
Antiviral Yes
Prediction 0.626856