Chemoinformaics analysis of 4-Acetoxy-germacra-1,8(11)dien-9-one


Molecular Weight 278.392 nRot 1
Heavy Atom Molecular Weight 252.184 nRig 13
Exact Molecular Weight 278.188 nRing 1
Solubility: LogS -3.902 nHRing 0
Solubility: LogP 3.903 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 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 17 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 48.1326
nHD 0 BPOL 29.5554
QED 0.414
Synth 4.3
Natural Product Likeliness 2.243
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.567
Pgp-sub 0.009
HIA 0.033
CACO-2 -4.502
MDCK 0.0000224
BBB 0.822
PPB 0.914944
VDSS 1.205
FU 0.131455
CYP1A2-inh 0.059
CYP1A2-sub 0.077
CYP2c19-inh 0.139
CYP2c19-sub 0.812
CYP2c9-inh 0.043
CYP2c9-sub 0.261
CYP2d6-inh 0.081
CYP2d6-sub 0.165
CYP3a4-inh 0.263
CYP3a4-sub 0.455
CL 7.316
T12 0.661
hERG 0.007
Ames 0.114
ROA 0.551
SkinSen 0.935
Carcinogencity 0.87
EI 0.482
Respiratory 0.944
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.737998