Chemoinformaics analysis of CIS-12,13-EPOXYOCTADEC-TRANS-9-CIS-ACID


Molecular Weight 292.419 nRot 11
Heavy Atom Molecular Weight 264.195 nRig 8
Exact Molecular Weight 292.204 nRing 1
Solubility: LogS -4.364 nHRing 0
Solubility: LogP 4.798 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 2 APOL 51.1362
nHD 1 BPOL 29.8258
QED 0.439
Synth 2.813
Natural Product Likeliness 1.594
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.17
Pgp-sub 0.001
HIA 0.022
CACO-2 -4.973
MDCK 0.000025
BBB 0.053
PPB 0.964842
VDSS 0.515
FU 0.0078088
CYP1A2-inh 0.086
CYP1A2-sub 0.393
CYP2c19-inh 0.064
CYP2c19-sub 0.068
CYP2c9-inh 0.203
CYP2c9-sub 0.965
CYP2d6-inh 0.046
CYP2d6-sub 0.207
CYP3a4-inh 0.044
CYP3a4-sub 0.075
CL 2.007
T12 0.852
hERG 0.007
Ames 0.005
ROA 0.009
SkinSen 0.91
Carcinogencity 0.512
EI 0.196
Respiratory 0.236
NR-Aromatase 0.088
Antiviral Yes
Prediction 0.680147