Chemoinformaics analysis of Oxacyclotetradecan-2-one


Molecular Weight 212.333 nRot 0
Heavy Atom Molecular Weight 188.141 nRig 30
Exact Molecular Weight 212.178 nRing 1
Solubility: LogS -3.944 nHRing 1
Solubility: LogP -0.446 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 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 39.317
nHD 0 BPOL 26.681
QED 0.159
Synth 4.675
Natural Product Likeliness 2.173
NR-PPAR-gamma 0.935
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.967
HIA 0.89
CACO-2 -6.293
MDCK 0.0000444
BBB 0.161
PPB 0.832165
VDSS 0.736
FU 0.200737
CYP1A2-inh 0.013
CYP1A2-sub 0.026
CYP2c19-inh 0.01
CYP2c19-sub 0.056
CYP2c9-inh 0.002
CYP2c9-sub 0.445
CYP2d6-inh 0.007
CYP2d6-sub 0.155
CYP3a4-inh 0.015
CYP3a4-sub 0.008
CL 1.29
T12 0.445
hERG 0.014
Ames 0.76
ROA 0.066
SkinSen 0.019
Carcinogencity 0.136
EI 0.006
Respiratory 0.014
NR-Aromatase 0.953
Antiviral Yes
Prediction 0.792242