Chemoinformaics analysis of 12-Methyl-e,e-2,13-octadecadien-1-ol


Molecular Weight 280.496 nRot 14
Heavy Atom Molecular Weight 244.208 nRig 2
Exact Molecular Weight 280.277 nRing 0
Solubility: LogS -5.185 nHRing 0
Solubility: LogP 6.679 No. of Aliphatic Rings 0
Acid Count 0 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 1 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 1 No. of Arom Bond 0
nHA 1 APOL 56.5365
nHD 1 BPOL 36.1155
QED 0.304
Synth 3.043
Natural Product Likeliness 1.981
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.041
CACO-2 -4.787
MDCK 0.0000267
BBB 0.052
PPB 1.00136
VDSS 4.287
FU 0.0145211
CYP1A2-inh 0.4
CYP1A2-sub 0.216
CYP2c19-inh 0.312
CYP2c19-sub 0.06
CYP2c9-inh 0.285
CYP2c9-sub 0.97
CYP2d6-inh 0.401
CYP2d6-sub 0.718
CYP3a4-inh 0.622
CYP3a4-sub 0.078
CL 3.292
T12 0.513
hERG 0.022
Ames 0.003
ROA 0.038
SkinSen 0.956
Carcinogencity 0.026
EI 0.977
Respiratory 0.05
NR-Aromatase 0.178
Antiviral Yes
Prediction 0.571334