Chemoinformaics analysis of ?-carotene-5,6?-epoxide


Molecular Weight 552.887 nRot 10
Heavy Atom Molecular Weight 496.439 nRig 23
Exact Molecular Weight 552.433 nRing 3
Solubility: LogS -7.753 nHRing 1
Solubility: LogP 10.412 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 97 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 104.942
nHD 0 BPOL 57.9156
QED 0.194
Synth 4.717
Natural Product Likeliness 1.96
NR-PPAR-gamma 0.011
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.192
HIA 0.049
CACO-2 -5.565
MDCK 0.00000988
BBB 0.001
PPB 1.01298
VDSS 5.533
FU 0.0258611
CYP1A2-inh 0.071
CYP1A2-sub 0.941
CYP2c19-inh 0.134
CYP2c19-sub 0.985
CYP2c9-inh 0.083
CYP2c9-sub 0.37
CYP2d6-inh 0.938
CYP2d6-sub 0.976
CYP3a4-inh 0.389
CYP3a4-sub 0.946
CL 1.188
T12 0.078
hERG 0.882
Ames 0.131
ROA 0.212
SkinSen 0.988
Carcinogencity 0.148
EI 0.346
Respiratory 0.344
NR-Aromatase 0.97
Antiviral Yes
Prediction 0.577717