Chemoinformaics analysis of Cyclopropaneoctanoic acid-2-octyl-Methyl Ester


Molecular Weight 310.522 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 4
Exact Molecular Weight 310.287 nRing 1
Solubility: LogS -6.89 nHRing 0
Solubility: LogP 7.497 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.3421
nHD 0 BPOL 40.7259
QED 0.263
Synth 2.896
Natural Product Likeliness 0.818
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0
HIA 0.003
CACO-2 -4.781
MDCK 0.0000159
BBB 0.159
PPB 0.97346
VDSS 2.587
FU 0.0113406
CYP1A2-inh 0.32
CYP1A2-sub 0.218
CYP2c19-inh 0.372
CYP2c19-sub 0.144
CYP2c9-inh 0.267
CYP2c9-sub 0.924
CYP2d6-inh 0.131
CYP2d6-sub 0.08
CYP3a4-inh 0.703
CYP3a4-sub 0.119
CL 5.999
T12 0.202
hERG 0.256
Ames 0.005
ROA 0.012
SkinSen 0.962
Carcinogencity 0.048
EI 0.943
Respiratory 0.871
NR-Aromatase 0.05
Antiviral Yes
Prediction 0.589173