Chemoinformaics analysis of 7-(2-Octylcyclopropyl)heptanoic acid


Molecular Weight 282.468 nRot 14
Heavy Atom Molecular Weight 248.196 nRig 4
Exact Molecular Weight 282.256 nRing 1
Solubility: LogS -5.95 nHRing 0
Solubility: LogP 6.641 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.335
nHD 1 BPOL 34.977
QED 0.409
Synth 2.863
Natural Product Likeliness 1.006
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.056
Pgp-sub 0
HIA 0.005
CACO-2 -4.813
MDCK 0.0000272
BBB 0.031
PPB 0.990999
VDSS 0.745
FU 0.00743034
CYP1A2-inh 0.246
CYP1A2-sub 0.236
CYP2c19-inh 0.157
CYP2c19-sub 0.246
CYP2c9-inh 0.279
CYP2c9-sub 0.987
CYP2d6-inh 0.009
CYP2d6-sub 0.107
CYP3a4-inh 0.1
CYP3a4-sub 0.037
CL 2.913
T12 0.557
hERG 0.052
Ames 0.004
ROA 0.013
SkinSen 0.93
Carcinogencity 0.057
EI 0.961
Respiratory 0.852
NR-Aromatase 0.071
Antiviral Yes
Prediction 0.60661