Chemoinformaics analysis of 11-HYDROXYUNDECANOIC ACID


Molecular Weight 202.294 nRot 10
Heavy Atom Molecular Weight 180.118 nRig 1
Exact Molecular Weight 202.157 nRing 0
Solubility: LogS -2.373 nHRing 0
Solubility: LogP 2.411 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 35.4454
nHD 2 BPOL 22.9386
QED 0.535
Synth 1.731
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.86
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0.001
HIA 0.012
CACO-2 -5.228
MDCK 0.000043
BBB 0.967
PPB 0.858099
VDSS 0.347
FU 0.134701
CYP1A2-inh 0.039
CYP1A2-sub 0.171
CYP2c19-inh 0.018
CYP2c19-sub 0.088
CYP2c9-inh 0.032
CYP2c9-sub 0.959
CYP2d6-inh 0.005
CYP2d6-sub 0.092
CYP3a4-inh 0.006
CYP3a4-sub 0.027
CL 4.978
T12 0.836
hERG 0.017
Ames 0.005
ROA 0.024
SkinSen 0.616
Carcinogencity 0.135
EI 0.986
Respiratory 0.09
NR-Aromatase 0.028
Antiviral Yes
Prediction 0.529596