Chemoinformaics analysis of (3E)-4,8-DIMETHYLNONA-1,3,7-TRIENE


Molecular Weight 150.265 nRot 4
Heavy Atom Molecular Weight 132.121 nRig 25
Exact Molecular Weight 150.141 nRing 0
Solubility: LogS -1.363 nHRing 0
Solubility: LogP -0.104 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.3723
nHD 0 BPOL 18.0577
QED 0.127
Synth 4.85
Natural Product Likeliness 2.319
NR-PPAR-gamma 0.048
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.482
HIA 0.972
CACO-2 -5.997
MDCK 0.000111492
BBB 0.572
PPB 0.465243
VDSS 0.353
FU 0.431968
CYP1A2-inh 0.012
CYP1A2-sub 0.022
CYP2c19-inh 0.026
CYP2c19-sub 0.076
CYP2c9-inh 0.007
CYP2c9-sub 0.083
CYP2d6-inh 0.004
CYP2d6-sub 0.12
CYP3a4-inh 0.044
CYP3a4-sub 0.196
CL 1.527
T12 0.657
hERG 0.019
Ames 0.444
ROA 0.384
SkinSen 0.03
Carcinogencity 0.753
EI 0.006
Respiratory 0.532
NR-Aromatase 0.027
Antiviral No
Prediction 0.830443