Chemoinformaics analysis of 2,6,10-Trimethyl,14 ethylene-14-pentadecene


Molecular Weight 278.524 nRot 13
Heavy Atom Molecular Weight 240.22 nRig 2
Exact Molecular Weight 278.297 nRing 0
Solubility: LogS -7.116 nHRing 0
Solubility: LogP 8.007 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 58.7381
nHD 0 BPOL 38.1219
QED 0.313
Synth 3.426
Natural Product Likeliness 1.365
NR-PPAR-gamma 0.074
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.154
Pgp-sub 0
HIA 0.002
CACO-2 -4.628
MDCK 0.00000544
BBB 0.513
PPB 0.98552
VDSS 3.743
FU 0.016661
CYP1A2-inh 0.442
CYP1A2-sub 0.2
CYP2c19-inh 0.352
CYP2c19-sub 0.557
CYP2c9-inh 0.498
CYP2c9-sub 0.934
CYP2d6-inh 0.058
CYP2d6-sub 0.072
CYP3a4-inh 0.349
CYP3a4-sub 0.186
CL 5.58
T12 0.043
hERG 0.008
Ames 0.013
ROA 0.01
SkinSen 0.965
Carcinogencity 0.082
EI 0.938
Respiratory 0.904
NR-Aromatase 0.013
Antiviral No
Prediction 0.54801