Chemoinformaics analysis of VIOLAXANTHIN-LINEOLEATE-LINOLENATE


Molecular Weight 1123.74 nRot 39
Heavy Atom Molecular Weight 1008.83 nRig 32
Exact Molecular Weight 1122.86 nRing 4
Solubility: LogS -8.946 nHRing 2
Solubility: LogP 17.29 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 196 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 82 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 114 No. of Saturated Hetero Cycles 2
No. of Carbon atom 76 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 207.746
nHD 0 BPOL 123.046
QED 0.02
Synth 6.202
Natural Product Likeliness 1.074
NR-PPAR-gamma 0.734
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.031
Pgp-sub 0.209
HIA 0.043
CACO-2 -4.635
MDCK 0.00000253
BBB 0.002
PPB 1.18639
VDSS 5.479
FU 0.00397574
CYP1A2-inh 0.012
CYP1A2-sub 0.108
CYP2c19-inh 0.118
CYP2c19-sub 0.893
CYP2c9-inh 0.068
CYP2c9-sub 0.947
CYP2d6-inh 0.314
CYP2d6-sub 0.927
CYP3a4-inh 0.933
CYP3a4-sub 0.934
CL 4.77
T12 0.001
hERG 0.567
Ames 0.13
ROA 0.021
SkinSen 0.998
Carcinogencity 0.929
EI 0.007
Respiratory 0.165
NR-Aromatase 0.966
Antiviral Yes
Prediction 0.879614