Chemoinformaics analysis of octadecanoic acid; stearic acid


Molecular Weight 284.484 nRot 16
Heavy Atom Molecular Weight 248.196 nRig 1
Exact Molecular Weight 284.272 nRing 0
Solubility: LogS -5.879 nHRing 0
Solubility: LogP 7.571 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 1 APOL 55.6685
nHD 1 BPOL 36.9835
QED 0.336
Synth 1.674
Natural Product Likeliness 0.347
NR-PPAR-gamma 0.98
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -5.068
MDCK 0.0000209
BBB 0.029
PPB 0.992179
VDSS 0.752
FU 0.00894331
CYP1A2-inh 0.276
CYP1A2-sub 0.184
CYP2c19-inh 0.272
CYP2c19-sub 0.067
CYP2c9-inh 0.123
CYP2c9-sub 0.991
CYP2d6-inh 0.011
CYP2d6-sub 0.044
CYP3a4-inh 0.035
CYP3a4-sub 0.015
CL 2.425
T12 0.476
hERG 0.074
Ames 0.005
ROA 0.024
SkinSen 0.928
Carcinogencity 0.05
EI 0.966
Respiratory 0.901
NR-Aromatase 0.065
Antiviral Yes
Prediction 0.572136