Chemoinformaics analysis of 9-Methyloctadec-9-ene


Molecular Weight 266.513 nRot 14
Heavy Atom Molecular Weight 228.209 nRig 7
Exact Molecular Weight 266.297 nRing 0
Solubility: LogS -2.878 nHRing 0
Solubility: LogP 2.734 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 19 No. of Aromatic Carbocycles 0
nHetero 0 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 0 No. of Arom Bond 0
nHA 0 APOL 57.0681
nHD 0 BPOL 38.1219
QED 0.66
Synth 1.563
Natural Product Likeliness -0.06
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.311
MDCK 0.0000372
BBB 0.627
PPB 0.865134
VDSS 0.887
FU 0.129474
CYP1A2-inh 0.986
CYP1A2-sub 0.27
CYP2c19-inh 0.953
CYP2c19-sub 0.156
CYP2c9-inh 0.508
CYP2c9-sub 0.18
CYP2d6-inh 0.178
CYP2d6-sub 0.179
CYP3a4-inh 0.101
CYP3a4-sub 0.371
CL 13.082
T12 0.839
hERG 0.099
Ames 0.034
ROA 0.017
SkinSen 0.908
Carcinogencity 0.393
EI 0.968
Respiratory 0.045
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.594647