Chemoinformaics analysis of 7-CYCLOPENT-2-EN-1-YLHEPTANOIC ACID


Molecular Weight 196.29 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 19
Exact Molecular Weight 196.146 nRing 1
Solubility: LogS -2.053 nHRing 0
Solubility: LogP -0.556 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 34.9799
nHD 1 BPOL 20.9321
QED 0.181
Synth 4.243
Natural Product Likeliness 1.681
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.939
HIA 0.886
CACO-2 -5.844
MDCK 0.000109173
BBB 0.536
PPB 0.371437
VDSS 0.347
FU 0.237796
CYP1A2-inh 0.009
CYP1A2-sub 0.083
CYP2c19-inh 0.005
CYP2c19-sub 0.752
CYP2c9-inh 0
CYP2c9-sub 0.331
CYP2d6-inh 0.001
CYP2d6-sub 0.368
CYP3a4-inh 0.009
CYP3a4-sub 0.069
CL 2.222
T12 0.597
hERG 0.144
Ames 0.088
ROA 0.04
SkinSen 0.038
Carcinogencity 0.138
EI 0.006
Respiratory 0.004
NR-Aromatase 0.789
Antiviral No
Prediction 0.53782