Chemoinformaics analysis of 2,7-DIMETHYLOCTA-3,5-DIENE


Molecular Weight 138.254 nRot 3
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -4.414 nHRing 0
Solubility: LogP 4.361 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 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 18 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 28.7023
nHD 0 BPOL 18.0577
QED 0.524
Synth 3.02
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.004
CACO-2 -4.375
MDCK 0.0000282
BBB 0.582
PPB 0.953076
VDSS 2.558
FU 0.0416108
CYP1A2-inh 0.259
CYP1A2-sub 0.162
CYP2c19-inh 0.061
CYP2c19-sub 0.952
CYP2c9-inh 0.063
CYP2c9-sub 0.434
CYP2d6-inh 0.036
CYP2d6-sub 0.725
CYP3a4-inh 0.128
CYP3a4-sub 0.56
CL 9.176
T12 0.441
hERG 0.063
Ames 0.137
ROA 0.084
SkinSen 0.912
Carcinogencity 0.761
EI 0.989
Respiratory 0.921
NR-Aromatase 0.003
Antiviral No
Prediction 0.937926