Chemoinformaics analysis of 1,3,6-Heptatriene, 2,5,6-trimethyl-


Molecular Weight 136.238 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 3
Exact Molecular Weight 136.125 nRing 0
Solubility: LogS -3.688 nHRing 0
Solubility: LogP 3.365 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 0.412
Synth 4.091
Natural Product Likeliness 2.492
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.294
MDCK 0.0000202
BBB 0.969
PPB 0.663948
VDSS 1.939
FU 0.321726
CYP1A2-inh 0.573
CYP1A2-sub 0.835
CYP2c19-inh 0.111
CYP2c19-sub 0.89
CYP2c9-inh 0.048
CYP2c9-sub 0.791
CYP2d6-inh 0.273
CYP2d6-sub 0.847
CYP3a4-inh 0.139
CYP3a4-sub 0.331
CL 8.284
T12 0.563
hERG 0.011
Ames 0.029
ROA 0.026
SkinSen 0.142
Carcinogencity 0.61
EI 0.992
Respiratory 0.411
NR-Aromatase 0.009
Antiviral No
Prediction 0.944956