Chemoinformaics analysis of Z,Z-6,28-Heptatriacontadien-2-one


Molecular Weight 530.966 nRot 32
Heavy Atom Molecular Weight 460.406 nRig 3
Exact Molecular Weight 530.543 nRing 0
Solubility: LogS -7.829 nHRing 0
Solubility: LogP 14.061 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 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 109.268
nHD 0 BPOL 71.0925
QED 0.062
Synth 2.288
Natural Product Likeliness 0.481
NR-PPAR-gamma 0.146
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.015
CACO-2 -5.266
MDCK 0.0000031
BBB 0.001
PPB 1.05792
VDSS 5.448
FU 0.00705557
CYP1A2-inh 0.027
CYP1A2-sub 0.107
CYP2c19-inh 0.088
CYP2c19-sub 0.039
CYP2c9-inh 0.018
CYP2c9-sub 0.99
CYP2d6-inh 0.01
CYP2d6-sub 0.049
CYP3a4-inh 0.148
CYP3a4-sub 0.007
CL 4.177
T12 0.008
hERG 0.297
Ames 0.003
ROA 0.002
SkinSen 0.989
Carcinogencity 0.021
EI 0.91
Respiratory 0.062
NR-Aromatase 0.125
Antiviral No
Prediction 0.572383