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


Molecular Weight 212.289 nRot 5
Heavy Atom Molecular Weight 192.129 nRig 3
Exact Molecular Weight 212.141 nRing 0
Solubility: LogS -2.203 nHRing 0
Solubility: LogP 1.832 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 0.56
Synth 3.77
Natural Product Likeliness 2.314
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.143
CACO-2 -4.454
MDCK 0.0000649
BBB 0.974
PPB 0.673094
VDSS 1.026
FU 0.42539
CYP1A2-inh 0.048
CYP1A2-sub 0.101
CYP2c19-inh 0.037
CYP2c19-sub 0.759
CYP2c9-inh 0.014
CYP2c9-sub 0.472
CYP2d6-inh 0.024
CYP2d6-sub 0.499
CYP3a4-inh 0.037
CYP3a4-sub 0.289
CL 4.17
T12 0.698
hERG 0.007
Ames 0.014
ROA 0.045
SkinSen 0.059
Carcinogencity 0.597
EI 0.502
Respiratory 0.241
NR-Aromatase 0.004
Antiviral No
Prediction 0.578589