Chemoinformaics analysis of 1,6-Octadiene, 3-ethoxy-3,7-dimethyl-


Molecular Weight 182.307 nRot 6
Heavy Atom Molecular Weight 160.131 nRig 2
Exact Molecular Weight 182.167 nRing 0
Solubility: LogS -4.129 nHRing 0
Solubility: LogP 4.205 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 35.5114
nHD 0 BPOL 23.8066
QED 0.569
Synth 3.615
Natural Product Likeliness 2.105
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.608
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.377
MDCK 0.0000224
BBB 0.098
PPB 0.907103
VDSS 1.447
FU 0.103783
CYP1A2-inh 0.351
CYP1A2-sub 0.601
CYP2c19-inh 0.393
CYP2c19-sub 0.882
CYP2c9-inh 0.081
CYP2c9-sub 0.339
CYP2d6-inh 0.048
CYP2d6-sub 0.192
CYP3a4-inh 0.41
CYP3a4-sub 0.36
CL 9.278
T12 0.294
hERG 0.018
Ames 0.009
ROA 0.013
SkinSen 0.358
Carcinogencity 0.172
EI 0.966
Respiratory 0.025
NR-Aromatase 0.012
Antiviral No
Prediction 0.627912