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


Molecular Weight 212.289 nRot 6
Heavy Atom Molecular Weight 192.129 nRig 3
Exact Molecular Weight 212.141 nRing 0
Solubility: LogS -1.872 nHRing 0
Solubility: LogP 1.915 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 35.7819
nHD 1 BPOL 22.6681
QED 0.541
Synth 3.846
Natural Product Likeliness 1.864
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.014
HIA 0.051
CACO-2 -4.373
MDCK 0.0000195
BBB 0.304
PPB 0.449485
VDSS 0.956
FU 0.577808
CYP1A2-inh 0.043
CYP1A2-sub 0.089
CYP2c19-inh 0.018
CYP2c19-sub 0.729
CYP2c9-inh 0.005
CYP2c9-sub 0.336
CYP2d6-inh 0.008
CYP2d6-sub 0.53
CYP3a4-inh 0.015
CYP3a4-sub 0.273
CL 6.894
T12 0.681
hERG 0.023
Ames 0.03
ROA 0.026
SkinSen 0.058
Carcinogencity 0.441
EI 0.648
Respiratory 0.799
NR-Aromatase 0.004
Antiviral No
Prediction 0.578589