Chemoinformaics analysis of (3E)-3,7-DIMETHYLOCTA-3,6-DIENAL


Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 42
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -4.152 nHRing 0
Solubility: LogP 5.476 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.271
Synth 5.74
Natural Product Likeliness 1.893
NR-PPAR-gamma 0.017
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.055
HIA 0.006
CACO-2 -5.583
MDCK 0.0000214
BBB 0.201
PPB 0.809821
VDSS 0.993
FU 0.130572
CYP1A2-inh 0.052
CYP1A2-sub 0.968
CYP2c19-inh 0.06
CYP2c19-sub 0.973
CYP2c9-inh 0.031
CYP2c9-sub 0.543
CYP2d6-inh 0.016
CYP2d6-sub 0.957
CYP3a4-inh 0.055
CYP3a4-sub 0.956
CL 9.354
T12 0.295
hERG 0.974
Ames 0.091
ROA 0.196
SkinSen 0.861
Carcinogencity 0.037
EI 0.004
Respiratory 0.5
NR-Aromatase 0.498
Antiviral No
Prediction 0.941989