Chemoinformaics analysis of BICYCLO-(2.1.0)-PENTANE-5-CARBOXYLIC-ACID-1-METHYL-ETHYL-ESTER


Molecular Weight 154.209 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 154.099 nRing 2
Solubility: LogS -2.517 nHRing 0
Solubility: LogP 2.175 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 25.9691
nHD 0 BPOL 16.6489
QED 0.565
Synth 3.155
Natural Product Likeliness 1.156
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.002
CACO-2 -4.456
MDCK 0.000045
BBB 0.991
PPB 0.392864
VDSS 0.986
FU 0.723902
CYP1A2-inh 0.814
CYP1A2-sub 0.851
CYP2c19-inh 0.302
CYP2c19-sub 0.868
CYP2c9-inh 0.033
CYP2c9-sub 0.257
CYP2d6-inh 0.012
CYP2d6-sub 0.567
CYP3a4-inh 0.039
CYP3a4-sub 0.264
CL 10.766
T12 0.271
hERG 0.012
Ames 0.054
ROA 0.171
SkinSen 0.133
Carcinogencity 0.09
EI 0.82
Respiratory 0.231
NR-Aromatase 0.007
Antiviral No
Prediction 0.930064