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


Molecular Weight 254.37 nRot 8
Heavy Atom Molecular Weight 228.162 nRig 3
Exact Molecular Weight 254.188 nRing 0
Solubility: LogS -2.615 nHRing 0
Solubility: LogP 3.09 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 0.535
Synth 4
Natural Product Likeliness 1.638
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.012
HIA 0.009
CACO-2 -4.378
MDCK 0.0000199
BBB 0.401
PPB 0.520135
VDSS 1.153
FU 0.525348
CYP1A2-inh 0.064
CYP1A2-sub 0.154
CYP2c19-inh 0.033
CYP2c19-sub 0.842
CYP2c9-inh 0.016
CYP2c9-sub 0.268
CYP2d6-inh 0.004
CYP2d6-sub 0.545
CYP3a4-inh 0.044
CYP3a4-sub 0.341
CL 11.12
T12 0.347
hERG 0.038
Ames 0.013
ROA 0.034
SkinSen 0.061
Carcinogencity 0.125
EI 0.46
Respiratory 0.851
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.772382