Chemoinformaics analysis of Tetraacetylbrazilin


Molecular Weight 454.431 nRot 4
Heavy Atom Molecular Weight 432.255 nRig 24
Exact Molecular Weight 454.126 nRing 4
Solubility: LogS -6.015 nHRing 1
Solubility: LogP 2.621 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 61.9674
nHD 0 BPOL 34.2226
QED 0.508
Synth 3.788
Natural Product Likeliness 1.302
NR-PPAR-gamma 0.469
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.722
Pgp-sub 0.207
HIA 0.489
CACO-2 -5.163
MDCK 0.0000256
BBB 0.184
PPB 0.719038
VDSS 0.457
FU 0.404008
CYP1A2-inh 0.194
CYP1A2-sub 0.041
CYP2c19-inh 0.517
CYP2c19-sub 0.194
CYP2c9-inh 0.741
CYP2c9-sub 0.857
CYP2d6-inh 0.014
CYP2d6-sub 0.214
CYP3a4-inh 0.507
CYP3a4-sub 0.595
CL 1.142
T12 0.415
hERG 0.001
Ames 0.029
ROA 0.414
SkinSen 0.117
Carcinogencity 0.056
EI 0.022
Respiratory 0.292
NR-Aromatase 0.433
Antiviral Yes
Prediction 0.895628