Chemoinformaics analysis of (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl acetate


Molecular Weight 212.289 nRot 2
Heavy Atom Molecular Weight 192.129 nRig 8
Exact Molecular Weight 212.141 nRing 1
Solubility: LogS -2.536 nHRing 1
Solubility: LogP 2.229 No. of Aliphatic Rings 1
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 1
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 1
No. of Carbon atom 12 No. of Saturated Rings 1
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 0 BPOL 24.4041
QED 0.521
Synth 3.8
Natural Product Likeliness 3.074
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.04
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.442
MDCK 0.0000263
BBB 0.818
PPB 0.741089
VDSS 1.624
FU 0.386556
CYP1A2-inh 0.048
CYP1A2-sub 0.371
CYP2c19-inh 0.062
CYP2c19-sub 0.899
CYP2c9-inh 0.047
CYP2c9-sub 0.428
CYP2d6-inh 0.008
CYP2d6-sub 0.597
CYP3a4-inh 0.262
CYP3a4-sub 0.399
CL 3.261
T12 0.75
hERG 0.011
Ames 0.125
ROA 0.012
SkinSen 0.566
Carcinogencity 0.668
EI 0.972
Respiratory 0.039
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.593192