Chemoinformaics analysis of 7-HEXADECENOIC-ACID


Molecular Weight 254.414 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -4.791 nHRing 0
Solubility: LogP 6.293 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 48.3278
nHD 1 BPOL 30.9642
QED 0.356
Synth 2.011
Natural Product Likeliness 0.966
NR-PPAR-gamma 0.981
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.859
MDCK 0.0000254
BBB 0.215
PPB 0.983955
VDSS 0.532
FU 0.0138146
CYP1A2-inh 0.248
CYP1A2-sub 0.189
CYP2c19-inh 0.088
CYP2c19-sub 0.109
CYP2c9-inh 0.332
CYP2c9-sub 0.987
CYP2d6-inh 0.006
CYP2d6-sub 0.085
CYP3a4-inh 0.038
CYP3a4-sub 0.021
CL 2.627
T12 0.673
hERG 0.027
Ames 0.005
ROA 0.019
SkinSen 0.944
Carcinogencity 0.101
EI 0.978
Respiratory 0.677
NR-Aromatase 0.111
Antiviral Yes
Prediction 0.747059