Chemoinformaics analysis of cyclobutyl heptyl ester


Molecular Weight 242.315 nRot 7
Heavy Atom Molecular Weight 220.139 nRig 6
Exact Molecular Weight 242.152 nRing 1
Solubility: LogS -3.942 nHRing 0
Solubility: LogP 4.071 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 39.5874
nHD 0 BPOL 27.2786
QED 0.391
Synth 2.14
Natural Product Likeliness 0.54
NR-PPAR-gamma 0.586
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.902
Pgp-sub 0
HIA 0.002
CACO-2 -4.561
MDCK 0.0000355
BBB 0.22
PPB 0.950802
VDSS 0.667
FU 0.0304073
CYP1A2-inh 0.553
CYP1A2-sub 0.309
CYP2c19-inh 0.759
CYP2c19-sub 0.067
CYP2c9-inh 0.579
CYP2c9-sub 0.5
CYP2d6-inh 0.082
CYP2d6-sub 0.059
CYP3a4-inh 0.388
CYP3a4-sub 0.134
CL 10.432
T12 0.285
hERG 0.101
Ames 0.006
ROA 0.006
SkinSen 0.938
Carcinogencity 0.114
EI 0.988
Respiratory 0.212
NR-Aromatase 0.169
Antiviral Yes
Prediction 0.711205