Chemoinformaics analysis of (E)-5-Hydroxy-2-isopropenyl-5-methylhex-3-enyl 2-methylbutyrate


Molecular Weight 254.37 nRot 7
Heavy Atom Molecular Weight 228.162 nRig 3
Exact Molecular Weight 254.188 nRing 0
Solubility: LogS -3.043 nHRing 0
Solubility: LogP 2.973 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 44.7926
nHD 1 BPOL 28.6874
QED 0.561
Synth 3.967
Natural Product Likeliness 2.012
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.016
CACO-2 -4.379
MDCK 0.0000281
BBB 0.948
PPB 0.718562
VDSS 1.123
FU 0.316954
CYP1A2-inh 0.078
CYP1A2-sub 0.212
CYP2c19-inh 0.18
CYP2c19-sub 0.844
CYP2c9-inh 0.046
CYP2c9-sub 0.377
CYP2d6-inh 0.019
CYP2d6-sub 0.555
CYP3a4-inh 0.193
CYP3a4-sub 0.36
CL 7.604
T12 0.556
hERG 0.01
Ames 0.009
ROA 0.051
SkinSen 0.05
Carcinogencity 0.196
EI 0.223
Respiratory 0.64
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.771338