Chemoinformaics analysis of all-trans-Neoxanthin


Molecular Weight 600.884 nRot 9
Heavy Atom Molecular Weight 544.436 nRig 24
Exact Molecular Weight 600.418 nRing 3
Solubility: LogS -5.855 nHRing 1
Solubility: LogP 7.618 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 100 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 107.348
nHD 3 BPOL 57.9156
QED 0.141
Synth 5.519
Natural Product Likeliness 2.207
NR-PPAR-gamma 0.016
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.893
HIA 0.167
CACO-2 -5.09
MDCK 0.0000184
BBB 0.366
PPB 0.978583
VDSS 3.098
FU 0.0312727
CYP1A2-inh 0.003
CYP1A2-sub 0.316
CYP2c19-inh 0.073
CYP2c19-sub 0.942
CYP2c9-inh 0.207
CYP2c9-sub 0.094
CYP2d6-inh 0.013
CYP2d6-sub 0.615
CYP3a4-inh 0.182
CYP3a4-sub 0.949
CL 2.156
T12 0.355
hERG 0.803
Ames 0.658
ROA 0.207
SkinSen 0.985
Carcinogencity 0.52
EI 0.015
Respiratory 0.861
NR-Aromatase 0.935
Antiviral Yes
Prediction 0.663867