Chemoinformaics analysis of 2,4,6-Octatriene, 3,4-dimethyl-


Molecular Weight 136.238 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 3
Exact Molecular Weight 136.125 nRing 0
Solubility: LogS -3.183 nHRing 0
Solubility: LogP 2.574 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.51
Synth 3.395
Natural Product Likeliness 1.922
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.164
MDCK 0.0000295
BBB 0.505
PPB 0.928922
VDSS 2.784
FU 0.122996
CYP1A2-inh 0.958
CYP1A2-sub 0.957
CYP2c19-inh 0.504
CYP2c19-sub 0.901
CYP2c9-inh 0.091
CYP2c9-sub 0.941
CYP2d6-inh 0.781
CYP2d6-sub 0.896
CYP3a4-inh 0.047
CYP3a4-sub 0.376
CL 8.119
T12 0.503
hERG 0.012
Ames 0.013
ROA 0.018
SkinSen 0.672
Carcinogencity 0.15
EI 0.989
Respiratory 0.719
NR-Aromatase 0.007
Antiviral No
Prediction 0.941956