Chemoinformaics analysis of 8-hydroxyhexadecane dioic acid


Molecular Weight 302.411 nRot 15
Heavy Atom Molecular Weight 272.171 nRig 2
Exact Molecular Weight 302.209 nRing 0
Solubility: LogS -3.199 nHRing 0
Solubility: LogP 2.878 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 50.7338
nHD 3 BPOL 31.8322
QED 0.402
Synth 2.43
Natural Product Likeliness 0.714
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.238
CACO-2 -5.732
MDCK 0.0000497
BBB 0.019
PPB 0.940993
VDSS 0.36
FU 0.0300521
CYP1A2-inh 0.029
CYP1A2-sub 0.137
CYP2c19-inh 0.014
CYP2c19-sub 0.057
CYP2c9-inh 0.018
CYP2c9-sub 0.985
CYP2d6-inh 0.009
CYP2d6-sub 0.089
CYP3a4-inh 0.004
CYP3a4-sub 0.005
CL 3.074
T12 0.839
hERG 0.009
Ames 0.004
ROA 0.002
SkinSen 0.318
Carcinogencity 0.096
EI 0.927
Respiratory 0.046
NR-Aromatase 0.026
Antiviral Yes
Prediction 0.679992