Chemoinformaics analysis of (E)-5-hydroxy-2-isopropenyl-5-methyl-hex-3-enyl isobutyrate


Molecular Weight 240.343 nRot 6
Heavy Atom Molecular Weight 216.151 nRig 3
Exact Molecular Weight 240.173 nRing 0
Solubility: LogS -2.845 nHRing 0
Solubility: LogP 2.706 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 0.573
Synth 3.743
Natural Product Likeliness 1.989
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.401
MDCK 0.0000344
BBB 0.968
PPB 0.704727
VDSS 1.147
FU 0.381326
CYP1A2-inh 0.06
CYP1A2-sub 0.16
CYP2c19-inh 0.093
CYP2c19-sub 0.856
CYP2c9-inh 0.034
CYP2c9-sub 0.489
CYP2d6-inh 0.019
CYP2d6-sub 0.64
CYP3a4-inh 0.084
CYP3a4-sub 0.341
CL 6.772
T12 0.667
hERG 0.009
Ames 0.008
ROA 0.052
SkinSen 0.042
Carcinogencity 0.419
EI 0.187
Respiratory 0.385
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.786973