Chemoinformaics analysis of 16-METHYLOCTADECANOIC ACID


Molecular Weight 298.511 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 1
Exact Molecular Weight 298.287 nRing 0
Solubility: LogS -5.997 nHRing 0
Solubility: LogP 7.715 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 58.6721
nHD 1 BPOL 38.9899
QED 0.327
Synth 2.372
Natural Product Likeliness 0.676
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0
HIA 0.004
CACO-2 -4.933
MDCK 0.0000187
BBB 0.037
PPB 0.990711
VDSS 0.732
FU 0.00847646
CYP1A2-inh 0.268
CYP1A2-sub 0.191
CYP2c19-inh 0.247
CYP2c19-sub 0.086
CYP2c9-inh 0.168
CYP2c9-sub 0.99
CYP2d6-inh 0.01
CYP2d6-sub 0.036
CYP3a4-inh 0.039
CYP3a4-sub 0.019
CL 2.559
T12 0.417
hERG 0.043
Ames 0.004
ROA 0.016
SkinSen 0.926
Carcinogencity 0.046
EI 0.958
Respiratory 0.88
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.533556