Chemoinformaics analysis of Oxacycloheptadecan-2-one


Molecular Weight 254.414 nRot 0
Heavy Atom Molecular Weight 224.174 nRig 18
Exact Molecular Weight 254.225 nRing 1
Solubility: LogS -6.432 nHRing 1
Solubility: LogP 6.538 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 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 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.568
Synth 2.316
Natural Product Likeliness 0.45
NR-PPAR-gamma 0.163
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.892
MDCK 0.0000235
BBB 0.255
PPB 0.97064
VDSS 1.533
FU 0.01647
CYP1A2-inh 0.774
CYP1A2-sub 0.184
CYP2c19-inh 0.537
CYP2c19-sub 0.058
CYP2c9-inh 0.243
CYP2c9-sub 0.914
CYP2d6-inh 0.085
CYP2d6-sub 0.075
CYP3a4-inh 0.326
CYP3a4-sub 0.067
CL 5.513
T12 0.314
hERG 0.28
Ames 0.01
ROA 0.036
SkinSen 0.961
Carcinogencity 0.136
EI 0.979
Respiratory 0.879
NR-Aromatase 0.107
Antiviral Yes
Prediction 0.711336