Chemoinformaics analysis of Beta-Acetyladonitoxin


Molecular Weight 822.986 nRot 8
Heavy Atom Molecular Weight 756.458 nRig 44
Exact Molecular Weight 822.44 nRing 8
Solubility: LogS -4.249 nHRing 4
Solubility: LogP 2.554 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 124 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 58 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 15 APOL 127.848
nHD 5 BPOL 81.8357
QED 0.163
Synth 6.284
Natural Product Likeliness 1.873
NR-PPAR-gamma 0.611
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.062
Pgp-sub 0.054
HIA 0.127
CACO-2 -5.611
MDCK 0.000132585
BBB 0.082
PPB 0.590785
VDSS 0.387
FU 0.150647
CYP1A2-inh 0
CYP1A2-sub 0.2
CYP2c19-inh 0.002
CYP2c19-sub 0.263
CYP2c9-inh 0.005
CYP2c9-sub 0.06
CYP2d6-inh 0.003
CYP2d6-sub 0.166
CYP3a4-inh 0.055
CYP3a4-sub 0.803
CL 15.801
T12 0.024
hERG 0.466
Ames 0.069
ROA 0.997
SkinSen 0.048
Carcinogencity 0.104
EI 0.004
Respiratory 0.856
NR-Aromatase 0.805
Antiviral Yes
Prediction 0.855766