Chemoinformaics analysis of Z,E-2-METHYL-3,13-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 -6.456 nHRing 0
Solubility: LogP 7.243 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 3.015
Natural Product Likeliness 1.506
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.021
HIA 0.008
CACO-2 -4.493
MDCK 0.0000119
BBB 0.181
PPB 0.98075
VDSS 4.1
FU 0.0199504
CYP1A2-inh 0.547
CYP1A2-sub 0.2
CYP2c19-inh 0.314
CYP2c19-sub 0.064
CYP2c9-inh 0.308
CYP2c9-sub 0.944
CYP2d6-inh 0.114
CYP2d6-sub 0.423
CYP3a4-inh 0.618
CYP3a4-sub 0.068
CL 5.979
T12 0.15
hERG 0.015
Ames 0.007
ROA 0.013
SkinSen 0.95
Carcinogencity 0.047
EI 0.98
Respiratory 0.024
NR-Aromatase 0.187
Antiviral Yes
Prediction 0.542834