Chemoinformaics analysis of METHYL 10-METHYLENE-9-OXOOCTADECANOATE


Molecular Weight 324.505 nRot 16
Heavy Atom Molecular Weight 288.217 nRig 3
Exact Molecular Weight 324.266 nRing 0
Solubility: LogS -5.879 nHRing 0
Solubility: LogP 6.099 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 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 20 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 59.8105
nHD 0 BPOL 39.5875
QED 0.206
Synth 2.287
Natural Product Likeliness 0.716
NR-PPAR-gamma 0.853
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.458
Pgp-sub 0
HIA 0.002
CACO-2 -4.756
MDCK 0.0000158
BBB 0.92
PPB 0.926801
VDSS 0.686
FU 0.0160152
CYP1A2-inh 0.574
CYP1A2-sub 0.255
CYP2c19-inh 0.597
CYP2c19-sub 0.066
CYP2c9-inh 0.494
CYP2c9-sub 0.884
CYP2d6-inh 0.147
CYP2d6-sub 0.05
CYP3a4-inh 0.576
CYP3a4-sub 0.108
CL 5.021
T12 0.435
hERG 0.045
Ames 0.051
ROA 0.041
SkinSen 0.959
Carcinogencity 0.131
EI 0.451
Respiratory 0.914
NR-Aromatase 0.126
Antiviral Yes
Prediction 0.72223