Chemoinformaics analysis of TETRADEC-13-ENYL ACETATE


Molecular Weight 254.414 nRot 13
Heavy Atom Molecular Weight 224.174 nRig 19
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -1.506 nHRing 0
Solubility: LogP 1.384 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.817
Synth 3.659
Natural Product Likeliness 1.26
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0.011
HIA 0.006
CACO-2 -4.748
MDCK 0.00000755
BBB 0.622
PPB 0.517355
VDSS 2.058
FU 0.506259
CYP1A2-inh 0.735
CYP1A2-sub 0.741
CYP2c19-inh 0.096
CYP2c19-sub 0.834
CYP2c9-inh 0.044
CYP2c9-sub 0.314
CYP2d6-inh 0.967
CYP2d6-sub 0.913
CYP3a4-inh 0.079
CYP3a4-sub 0.671
CL 15.065
T12 0.824
hERG 0.266
Ames 0.801
ROA 0.798
SkinSen 0.816
Carcinogencity 0.341
EI 0.026
Respiratory 0.968
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.746337