Chemoinformaics analysis of 11-Phenoxyundecanoic acid


Molecular Weight 278.392 nRot 12
Heavy Atom Molecular Weight 252.184 nRig 2
Exact Molecular Weight 278.188 nRing 1
Solubility: LogS -3.211 nHRing 0
Solubility: LogP 3.802 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 48.1326
nHD 1 BPOL 28.6874
QED 0.449
Synth 2.825
Natural Product Likeliness 1.427
NR-PPAR-gamma 0.99
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.305
MDCK 0.0000306
BBB 0.986
PPB 0.915769
VDSS 0.785
FU 0.0704913
CYP1A2-inh 0.256
CYP1A2-sub 0.56
CYP2c19-inh 0.175
CYP2c19-sub 0.697
CYP2c9-inh 0.187
CYP2c9-sub 0.939
CYP2d6-inh 0.072
CYP2d6-sub 0.389
CYP3a4-inh 0.224
CYP3a4-sub 0.212
CL 8.058
T12 0.557
hERG 0.004
Ames 0.007
ROA 0.021
SkinSen 0.935
Carcinogencity 0.376
EI 0.983
Respiratory 0.714
NR-Aromatase 0.121
Antiviral Yes
Prediction 0.757429