Chemoinformaics analysis of 9,14-DIHYDROXYOCTADECANOIC ACID


Molecular Weight 316.482 nRot 16
Heavy Atom Molecular Weight 280.194 nRig 1
Exact Molecular Weight 316.261 nRing 0
Solubility: LogS -3.747 nHRing 0
Solubility: LogP 3.986 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 57.2725
nHD 3 BPOL 36.9835
QED 0.371
Synth 2.897
Natural Product Likeliness 0.724
NR-PPAR-gamma 0.987
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.228
Pgp-sub 0.153
HIA 0.115
CACO-2 -5.26
MDCK 0.000052
BBB 0.251
PPB 0.937993
VDSS 0.504
FU 0.0344844
CYP1A2-inh 0.051
CYP1A2-sub 0.354
CYP2c19-inh 0.02
CYP2c19-sub 0.159
CYP2c9-inh 0.071
CYP2c9-sub 0.975
CYP2d6-inh 0.004
CYP2d6-sub 0.071
CYP3a4-inh 0.009
CYP3a4-sub 0.015
CL 10.068
T12 0.795
hERG 0.031
Ames 0.005
ROA 0.001
SkinSen 0.862
Carcinogencity 0.05
EI 0.855
Respiratory 0.102
NR-Aromatase 0.189
Antiviral Yes
Prediction 0.582333