Chemoinformaics analysis of OCTYL UNDEC-10-ENOATE


Molecular Weight 296.495 nRot 16
Heavy Atom Molecular Weight 260.207 nRig 2
Exact Molecular Weight 296.272 nRing 0
Solubility: LogS -2.093 nHRing 0
Solubility: LogP 2.449 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 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 19 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 57.3385
nHD 0 BPOL 38.7195
QED 0.536
Synth 2.422
Natural Product Likeliness 1.543
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.005
CACO-2 -4.285
MDCK 0.0000296
BBB 0.992
PPB 0.876055
VDSS 0.697
FU 0.165682
CYP1A2-inh 0.752
CYP1A2-sub 0.826
CYP2c19-inh 0.24
CYP2c19-sub 0.789
CYP2c9-inh 0.058
CYP2c9-sub 0.925
CYP2d6-inh 0.016
CYP2d6-sub 0.86
CYP3a4-inh 0.039
CYP3a4-sub 0.155
CL 9.807
T12 0.824
hERG 0.025
Ames 0.007
ROA 0.024
SkinSen 0.801
Carcinogencity 0.484
EI 0.984
Respiratory 0.034
NR-Aromatase 0.008
Antiviral No
Prediction 0.588986