Chemoinformaics analysis of Cyclooctanepentanoic Acid


Molecular Weight 212.333 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 9
Exact Molecular Weight 212.178 nRing 1
Solubility: LogS -3.704 nHRing 0
Solubility: LogP 4.773 No. of Aliphatic Rings 1
Acid Count 1 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 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 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 2 No. of Arom Bond 0
nHA 1 APOL 39.317
nHD 1 BPOL 24.945
QED 0.699
Synth 1.756
Natural Product Likeliness 0.551
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.259
Pgp-sub 0
HIA 0.004
CACO-2 -4.897
MDCK 0.0000325
BBB 0.288
PPB 0.971238
VDSS 0.375
FU 0.0106552
CYP1A2-inh 0.145
CYP1A2-sub 0.22
CYP2c19-inh 0.058
CYP2c19-sub 0.189
CYP2c9-inh 0.279
CYP2c9-sub 0.98
CYP2d6-inh 0.013
CYP2d6-sub 0.115
CYP3a4-inh 0.027
CYP3a4-sub 0.033
CL 1.973
T12 0.699
hERG 0.022
Ames 0.006
ROA 0.014
SkinSen 0.795
Carcinogencity 0.096
EI 0.979
Respiratory 0.735
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.783135