Chemoinformaics analysis of 3,7-DIMETHYLOCT-6-ENYL (E)-2-METHYLBUT-2-ENOATE


Molecular Weight 238.371 nRot 7
Heavy Atom Molecular Weight 212.163 nRig 1
Exact Molecular Weight 238.193 nRing 0
Solubility: LogS 0.263 nHRing 0
Solubility: LogP -1.128 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 0 BPOL 28.6874
QED 0.536
Synth 4.148
Natural Product Likeliness 1.737
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.015
HIA 0.34
CACO-2 -4.879
MDCK 0.000189945
BBB 0.083
PPB 0.24763
VDSS 0.606
FU 0.779525
CYP1A2-inh 0.006
CYP1A2-sub 0.253
CYP2c19-inh 0.006
CYP2c19-sub 0.417
CYP2c9-inh 0
CYP2c9-sub 0.017
CYP2d6-inh 0.002
CYP2d6-sub 0.135
CYP3a4-inh 0.007
CYP3a4-sub 0.275
CL 5.327
T12 0.671
hERG 0.053
Ames 0.139
ROA 0.019
SkinSen 0.646
Carcinogencity 0.014
EI 0.343
Respiratory 0.018
NR-Aromatase 0.308
Antiviral Yes
Prediction 0.816596