Chemoinformaics analysis of 13-Apo-beta-carotenone


Molecular Weight 258.405 nRot 4
Heavy Atom Molecular Weight 232.197 nRig 10
Exact Molecular Weight 258.198 nRing 1
Solubility: LogS -5.154 nHRing 0
Solubility: LogP 5.213 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 48.1986
nHD 0 BPOL 26.9514
QED 0.503
Synth 3.034
Natural Product Likeliness 2.338
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.008
HIA 0.006
CACO-2 -4.765
MDCK 0.0000252
BBB 0.03
PPB 0.974354
VDSS 3.617
FU 0.0306856
CYP1A2-inh 0.281
CYP1A2-sub 0.864
CYP2c19-inh 0.21
CYP2c19-sub 0.944
CYP2c9-inh 0.07
CYP2c9-sub 0.659
CYP2d6-inh 0.576
CYP2d6-sub 0.92
CYP3a4-inh 0.042
CYP3a4-sub 0.716
CL 0.831
T12 0.621
hERG 0.483
Ames 0.167
ROA 0.412
SkinSen 0.954
Carcinogencity 0.537
EI 0.45
Respiratory 0.966
NR-Aromatase 0.581
Antiviral Yes
Prediction 0.795941