Chemoinformaics analysis of (E)-11-Tetradecen-1-ol acetate


Molecular Weight 254.414 nRot 12
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -5.762 nHRing 0
Solubility: LogP 6.208 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 0.277
Synth 2.136
Natural Product Likeliness 1.185
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.011
HIA 0.003
CACO-2 -4.609
MDCK 0.0000216
BBB 0.332
PPB 0.972342
VDSS 1.627
FU 0.0290753
CYP1A2-inh 0.939
CYP1A2-sub 0.181
CYP2c19-inh 0.621
CYP2c19-sub 0.068
CYP2c9-inh 0.406
CYP2c9-sub 0.873
CYP2d6-inh 0.111
CYP2d6-sub 0.096
CYP3a4-inh 0.409
CYP3a4-sub 0.093
CL 3.315
T12 0.269
hERG 0.125
Ames 0.005
ROA 0.012
SkinSen 0.96
Carcinogencity 0.13
EI 0.983
Respiratory 0.315
NR-Aromatase 0.131
Antiviral Yes
Prediction 0.746337