Chemoinformaics analysis of METHYL 8-OXOOCTADEC-9-YNOATE


Molecular Weight 308.462 nRot 13
Heavy Atom Molecular Weight 276.206 nRig 3
Exact Molecular Weight 308.235 nRing 0
Solubility: LogS -5.87 nHRing 0
Solubility: LogP 5.679 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 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 32 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 55.4734
nHD 0 BPOL 35.5746
QED 0.212
Synth 2.447
Natural Product Likeliness 0.666
NR-PPAR-gamma 0.504
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.98
Pgp-sub 0
HIA 0.003
CACO-2 -4.623
MDCK 0.0000201
BBB 0.515
PPB 0.980562
VDSS 1.186
FU 0.00903165
CYP1A2-inh 0.616
CYP1A2-sub 0.429
CYP2c19-inh 0.799
CYP2c19-sub 0.189
CYP2c9-inh 0.625
CYP2c9-sub 0.975
CYP2d6-inh 0.037
CYP2d6-sub 0.068
CYP3a4-inh 0.698
CYP3a4-sub 0.065
CL 6.85
T12 0.411
hERG 0.037
Ames 0.263
ROA 0.034
SkinSen 0.963
Carcinogencity 0.374
EI 0.911
Respiratory 0.978
NR-Aromatase 0.258
Antiviral Yes
Prediction 0.525443