Chemoinformaics analysis of 12beta-Acetoxyhuratoxin


Molecular Weight 642.786 nRot 13
Heavy Atom Molecular Weight 592.386 nRig 29
Exact Molecular Weight 642.34 nRing 6
Solubility: LogS -3.767 nHRing 3
Solubility: LogP 4.83 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 96 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 46 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 3 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 101.48
nHD 3 BPOL 60.5764
QED 0.089
Synth 6.802
Natural Product Likeliness 3.466
NR-PPAR-gamma 0.189
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.805
Pgp-sub 0.244
HIA 0.015
CACO-2 -4.865
MDCK 0.0000275
BBB 0.234
PPB 0.891951
VDSS 1.698
FU 0.0517791
CYP1A2-inh 0.02
CYP1A2-sub 0.939
CYP2c19-inh 0.196
CYP2c19-sub 0.683
CYP2c9-inh 0.654
CYP2c9-sub 0.018
CYP2d6-inh 0.005
CYP2d6-sub 0.311
CYP3a4-inh 0.874
CYP3a4-sub 0.561
CL 3.454
T12 0.169
hERG 0.801
Ames 0.451
ROA 0.834
SkinSen 0.703
Carcinogencity 0.914
EI 0.015
Respiratory 0.989
NR-Aromatase 0.959
Antiviral Yes
Prediction 0.859285