Chemoinformaics analysis of Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester


Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 15
Exact Molecular Weight 262.193 nRing 3
Solubility: LogS -5.105 nHRing 0
Solubility: LogP 4.249 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.553
Synth 4.739
Natural Product Likeliness 2.294
NR-PPAR-gamma 0.511
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.634
MDCK 0.0000231
BBB 0.97
PPB 0.803221
VDSS 1.129
FU 0.254407
CYP1A2-inh 0.086
CYP1A2-sub 0.344
CYP2c19-inh 0.142
CYP2c19-sub 0.875
CYP2c9-inh 0.258
CYP2c9-sub 0.799
CYP2d6-inh 0.007
CYP2d6-sub 0.894
CYP3a4-inh 0.442
CYP3a4-sub 0.229
CL 9.709
T12 0.056
hERG 0.034
Ames 0.009
ROA 0.017
SkinSen 0.495
Carcinogencity 0.249
EI 0.539
Respiratory 0.869
NR-Aromatase 0.061
Antiviral Yes
Prediction 0.647539