Chemoinformaics analysis of (3-ETHENYL-2,5-DIMETHYLHEX-4-EN-2-YL) ACETATE


Molecular Weight 196.29 nRot 4
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 196.146 nRing 0
Solubility: LogS -2.238 nHRing 0
Solubility: LogP 1.938 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 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 20 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 34.9799
nHD 0 BPOL 22.6681
QED 0.596
Synth 1.293
Natural Product Likeliness -0.274
NR-PPAR-gamma 0.073
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.005
CACO-2 -4.352
MDCK 0.0000549
BBB 0.976
PPB 0.455232
VDSS 0.571
FU 0.341258
CYP1A2-inh 0.834
CYP1A2-sub 0.352
CYP2c19-inh 0.734
CYP2c19-sub 0.711
CYP2c9-inh 0.214
CYP2c9-sub 0.315
CYP2d6-inh 0.01
CYP2d6-sub 0.312
CYP3a4-inh 0.041
CYP3a4-sub 0.407
CL 12.557
T12 0.888
hERG 0.035
Ames 0.075
ROA 0.054
SkinSen 0.449
Carcinogencity 0.287
EI 0.958
Respiratory 0.07
NR-Aromatase 0.006
Antiviral No
Prediction 0.671769