Chemoinformaics analysis of Oxacycloheptadec-8-en-2-one


Molecular Weight 252.398 nRot 0
Heavy Atom Molecular Weight 224.174 nRig 18
Exact Molecular Weight 252.209 nRing 1
Solubility: LogS -5.897 nHRing 1
Solubility: LogP 6.029 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 46.9942
nHD 0 BPOL 30.6938
QED 0.458
Synth 2.744
Natural Product Likeliness 0.672
NR-PPAR-gamma 0.304
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.022
HIA 0.004
CACO-2 -4.733
MDCK 0.000027
BBB 0.22
PPB 0.968474
VDSS 1.745
FU 0.023858
CYP1A2-inh 0.952
CYP1A2-sub 0.176
CYP2c19-inh 0.637
CYP2c19-sub 0.06
CYP2c9-inh 0.482
CYP2c9-sub 0.918
CYP2d6-inh 0.1
CYP2d6-sub 0.139
CYP3a4-inh 0.497
CYP3a4-sub 0.071
CL 8.218
T12 0.39
hERG 0.228
Ames 0.008
ROA 0.025
SkinSen 0.97
Carcinogencity 0.363
EI 0.976
Respiratory 0.654
NR-Aromatase 0.214
Antiviral Yes
Prediction 0.734534