Chemoinformaics analysis of 3,7-Dimethylocta-1,3,7-triene


Molecular Weight 136.238 nRot 4
Heavy Atom Molecular Weight 120.11 nRig 3
Exact Molecular Weight 136.125 nRing 0
Solubility: LogS -2.917 nHRing 0
Solubility: LogP 3.099 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 0.41
Synth 3.146
Natural Product Likeliness 2.709
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.002
CACO-2 -4.421
MDCK 0.0000323
BBB 0.994
PPB 0.695967
VDSS 2.282
FU 0.276428
CYP1A2-inh 0.265
CYP1A2-sub 0.792
CYP2c19-inh 0.097
CYP2c19-sub 0.903
CYP2c9-inh 0.024
CYP2c9-sub 0.861
CYP2d6-inh 0.041
CYP2d6-sub 0.911
CYP3a4-inh 0.024
CYP3a4-sub 0.246
CL 8.542
T12 0.712
hERG 0.007
Ames 0.016
ROA 0.03
SkinSen 0.623
Carcinogencity 0.845
EI 0.992
Respiratory 0.527
NR-Aromatase 0.01
Antiviral No
Prediction 0.944956