Chemoinformaics analysis of methyl ester(all z)


Molecular Weight 316.485 nRot 13
Heavy Atom Molecular Weight 284.229 nRig 6
Exact Molecular Weight 316.24 nRing 0
Solubility: LogS -5.808 nHRing 0
Solubility: LogP 6.404 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 58.0114
nHD 0 BPOL 34.7066
QED 0.234
Synth 3.028
Natural Product Likeliness 0.975
NR-PPAR-gamma 0.802
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.006
CACO-2 -4.495
MDCK 0.0000355
BBB 0.466
PPB 0.882739
VDSS 1.31
FU 0.0479107
CYP1A2-inh 0.967
CYP1A2-sub 0.126
CYP2c19-inh 0.677
CYP2c19-sub 0.063
CYP2c9-inh 0.691
CYP2c9-sub 0.91
CYP2d6-inh 0.122
CYP2d6-sub 0.226
CYP3a4-inh 0.74
CYP3a4-sub 0.089
CL 12.794
T12 0.478
hERG 0.001
Ames 0.723
ROA 0.001
SkinSen 0.986
Carcinogencity 0.487
EI 0.928
Respiratory 0.804
NR-Aromatase 0.059
Antiviral No
Prediction 0.549755