Chemoinformaics analysis of E-8-Methyl-9-tetradecen-1-ol acetate


Molecular Weight 268.441 nRot 12
Heavy Atom Molecular Weight 236.185 nRig 2
Exact Molecular Weight 268.24 nRing 0
Solubility: LogS -6.259 nHRing 0
Solubility: LogP 6.065 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 51.3314
nHD 0 BPOL 34.7066
QED 0.274
Synth 2.782
Natural Product Likeliness 1.634
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.108
Pgp-sub 0.002
HIA 0.012
CACO-2 -4.661
MDCK 0.0000287
BBB 0.399
PPB 0.991699
VDSS 2.66
FU 0.0244061
CYP1A2-inh 0.861
CYP1A2-sub 0.319
CYP2c19-inh 0.562
CYP2c19-sub 0.166
CYP2c9-inh 0.402
CYP2c9-sub 0.846
CYP2d6-inh 0.33
CYP2d6-sub 0.206
CYP3a4-inh 0.637
CYP3a4-sub 0.15
CL 2.932
T12 0.302
hERG 0.016
Ames 0.005
ROA 0.07
SkinSen 0.932
Carcinogencity 0.043
EI 0.973
Respiratory 0.249
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.680529