Chemoinformaics analysis of METHYL 9-METHYLENE-8-OXOHEPTADECANOATE


Molecular Weight 310.478 nRot 15
Heavy Atom Molecular Weight 276.206 nRig 3
Exact Molecular Weight 310.251 nRing 0
Solubility: LogS -5.652 nHRing 0
Solubility: LogP 5.586 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 22 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 3 No. of Arom Bond 0
nHA 3 APOL 56.807
nHD 0 BPOL 37.581
QED 0.232
Synth 2.281
Natural Product Likeliness 0.749
NR-PPAR-gamma 0.838
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.662
Pgp-sub 0
HIA 0.002
CACO-2 -4.721
MDCK 0.0000171
BBB 0.959
PPB 0.928583
VDSS 0.631
FU 0.0218456
CYP1A2-inh 0.723
CYP1A2-sub 0.325
CYP2c19-inh 0.648
CYP2c19-sub 0.068
CYP2c9-inh 0.57
CYP2c9-sub 0.865
CYP2d6-inh 0.119
CYP2d6-sub 0.056
CYP3a4-inh 0.576
CYP3a4-sub 0.119
CL 5.284
T12 0.519
hERG 0.04
Ames 0.054
ROA 0.047
SkinSen 0.956
Carcinogencity 0.183
EI 0.459
Respiratory 0.901
NR-Aromatase 0.137
Antiviral Yes
Prediction 0.717137