Chemoinformaics analysis of 11-Hydroxytetradecanoic acid


Molecular Weight 244.375 nRot 12
Heavy Atom Molecular Weight 216.151 nRig 1
Exact Molecular Weight 244.204 nRing 0
Solubility: LogS -3.236 nHRing 0
Solubility: LogP 3.844 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 44.4562
nHD 2 BPOL 28.9578
QED 0.514
Synth 2.388
Natural Product Likeliness 1.08
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.17
Pgp-sub 0.018
HIA 0.016
CACO-2 -5.091
MDCK 0.0000402
BBB 0.688
PPB 0.941714
VDSS 0.33
FU 0.0365102
CYP1A2-inh 0.055
CYP1A2-sub 0.355
CYP2c19-inh 0.024
CYP2c19-sub 0.37
CYP2c9-inh 0.082
CYP2c9-sub 0.98
CYP2d6-inh 0.005
CYP2d6-sub 0.107
CYP3a4-inh 0.008
CYP3a4-sub 0.022
CL 6.802
T12 0.809
hERG 0.024
Ames 0.005
ROA 0.007
SkinSen 0.624
Carcinogencity 0.074
EI 0.97
Respiratory 0.198
NR-Aromatase 0.038
Antiviral Yes
Prediction 0.798007