Chemoinformaics analysis of Oxidoselina-1,3,7(11)-trien-8-one


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 15
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -2.992 nHRing 1
Solubility: LogP 2.655 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
QED 0.601
Synth 5.155
Natural Product Likeliness 2.459
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.497
Pgp-sub 0.003
HIA 0.014
CACO-2 -4.71
MDCK 0.0000334
BBB 0.981
PPB 0.743297
VDSS 1.808
FU 0.298071
CYP1A2-inh 0.021
CYP1A2-sub 0.654
CYP2c19-inh 0.177
CYP2c19-sub 0.89
CYP2c9-inh 0.209
CYP2c9-sub 0.07
CYP2d6-inh 0.048
CYP2d6-sub 0.186
CYP3a4-inh 0.603
CYP3a4-sub 0.877
CL 8.752
T12 0.696
hERG 0.016
Ames 0.04
ROA 0.895
SkinSen 0.231
Carcinogencity 0.955
EI 0.038
Respiratory 0.972
NR-Aromatase 0.098
Antiviral Yes
Prediction 0.85568