Chemoinformaics analysis of 4-Hydroxy-2-isopropenyl-5-methylhex-5-enyl isobutyrate


Molecular Weight 240.343 nRot 7
Heavy Atom Molecular Weight 216.151 nRig 3
Exact Molecular Weight 240.173 nRing 0
Solubility: LogS -2.41 nHRing 0
Solubility: LogP 2.803 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 41.789
nHD 1 BPOL 26.681
QED 0.55
Synth 3.838
Natural Product Likeliness 1.592
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.011
HIA 0.009
CACO-2 -4.37
MDCK 0.0000215
BBB 0.456
PPB 0.508089
VDSS 1.16
FU 0.563644
CYP1A2-inh 0.051
CYP1A2-sub 0.124
CYP2c19-inh 0.025
CYP2c19-sub 0.871
CYP2c9-inh 0.012
CYP2c9-sub 0.333
CYP2d6-inh 0.005
CYP2d6-sub 0.648
CYP3a4-inh 0.022
CYP3a4-sub 0.324
CL 9.774
T12 0.518
hERG 0.033
Ames 0.014
ROA 0.031
SkinSen 0.045
Carcinogencity 0.191
EI 0.367
Respiratory 0.867
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.782223