Chemoinformaics analysis of Methyl octadecenoate


Molecular Weight 296.495 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -6.744 nHRing 0
Solubility: LogP 7.635 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 2.167
Natural Product Likeliness 0.938
NR-PPAR-gamma 0.069
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.716
MDCK 0.0000164
BBB 0.225
PPB 0.974075
VDSS 2.473
FU 0.0175064
CYP1A2-inh 0.654
CYP1A2-sub 0.185
CYP2c19-inh 0.493
CYP2c19-sub 0.065
CYP2c9-inh 0.297
CYP2c9-sub 0.946
CYP2d6-inh 0.074
CYP2d6-sub 0.091
CYP3a4-inh 0.454
CYP3a4-sub 0.055
CL 5.504
T12 0.235
hERG 0.221
Ames 0.005
ROA 0.013
SkinSen 0.969
Carcinogencity 0.154
EI 0.977
Respiratory 0.771
NR-Aromatase 0.052
Antiviral No
Prediction 0.615482