Chemoinformaics analysis of 16-Octadecenoic acid, methyl ester


Molecular Weight 296.495 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -6.695 nHRing 0
Solubility: LogP 7.335 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 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 36 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 2 APOL 57.3385
nHD 0 BPOL 38.7195
QED 0.204
Synth 2.1
Natural Product Likeliness 0.818
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.805
MDCK 0.0000224
BBB 0.517
PPB 0.989419
VDSS 4.339
FU 0.0150271
CYP1A2-inh 0.532
CYP1A2-sub 0.199
CYP2c19-inh 0.434
CYP2c19-sub 0.064
CYP2c9-inh 0.243
CYP2c9-sub 0.964
CYP2d6-inh 0.431
CYP2d6-sub 0.093
CYP3a4-inh 0.479
CYP3a4-sub 0.063
CL 4.406
T12 0.25
hERG 0.101
Ames 0.003
ROA 0.012
SkinSen 0.966
Carcinogencity 0.042
EI 0.967
Respiratory 0.873
NR-Aromatase 0.076
Antiviral No
Prediction 0.615482