Chemoinformaics analysis of 3,7-Dimethyloct-1-en-3-yl acetate


Molecular Weight 198.306 nRot 6
Heavy Atom Molecular Weight 176.13 nRig 2
Exact Molecular Weight 198.162 nRing 0
Solubility: LogS -3.234 nHRing 0
Solubility: LogP 3.513 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 36.3134
nHD 0 BPOL 24.6746
QED 0.483
Synth 3.187
Natural Product Likeliness 1.791
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.337
MDCK 0.0000246
BBB 0.991
PPB 0.85264
VDSS 1.411
FU 0.259105
CYP1A2-inh 0.406
CYP1A2-sub 0.199
CYP2c19-inh 0.236
CYP2c19-sub 0.903
CYP2c9-inh 0.285
CYP2c9-sub 0.374
CYP2d6-inh 0.055
CYP2d6-sub 0.102
CYP3a4-inh 0.679
CYP3a4-sub 0.361
CL 3.847
T12 0.485
hERG 0.012
Ames 0.012
ROA 0.022
SkinSen 0.842
Carcinogencity 0.149
EI 0.97
Respiratory 0.106
NR-Aromatase 0.008
Antiviral No
Prediction 0.527416