Chemoinformaics analysis of NEO-BETA-CRYPTOXANTHIN


Molecular Weight 552.887 nRot 10
Heavy Atom Molecular Weight 496.439 nRig 21
Exact Molecular Weight 552.433 nRing 2
Solubility: LogS -7.58 nHRing 0
Solubility: LogP 10.181 No. of Aliphatic Rings 2
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 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 No. of Saturated Rings 0
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 1 BPOL 56.1796
QED 0.267
Synth 4.343
Natural Product Likeliness 1.588
NR-PPAR-gamma 0.021
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.785
HIA 0.045
CACO-2 -5.955
MDCK 0.0000153
BBB 0.002
PPB 1.00205
VDSS 6.007
FU 0.0231201
CYP1A2-inh 0.079
CYP1A2-sub 0.702
CYP2c19-inh 0.05
CYP2c19-sub 0.985
CYP2c9-inh 0.011
CYP2c9-sub 0.503
CYP2d6-inh 0.821
CYP2d6-sub 0.982
CYP3a4-inh 0.027
CYP3a4-sub 0.924
CL 0.578
T12 0.129
hERG 0.847
Ames 0.146
ROA 0.133
SkinSen 0.986
Carcinogencity 0.039
EI 0.043
Respiratory 0.487
NR-Aromatase 0.957
Antiviral No
Prediction 0.545554