Chemoinformaics analysis of 8-O-methyl-7-hydroxyaloin B


Molecular Weight 448.424 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 22
Exact Molecular Weight 448.137 nRing 4
Solubility: LogS -3.522 nHRing 1
Solubility: LogP 0.83 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 60.763
nHD 7 BPOL 28.417
QED 0.256
Synth 4.214
Natural Product Likeliness 2.019
NR-PPAR-gamma 0.724
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.403
HIA 0.985
CACO-2 -6.158
MDCK 0.00000427
BBB 0.049
PPB 0.906791
VDSS 0.856
FU 0.151611
CYP1A2-inh 0.13
CYP1A2-sub 0.061
CYP2c19-inh 0.011
CYP2c19-sub 0.084
CYP2c9-inh 0.005
CYP2c9-sub 0.191
CYP2d6-inh 0.017
CYP2d6-sub 0.17
CYP3a4-inh 0.032
CYP3a4-sub 0.017
CL 4.015
T12 0.756
hERG 0.038
Ames 0.668
ROA 0.03
SkinSen 0.821
Carcinogencity 0.025
EI 0.066
Respiratory 0.031
NR-Aromatase 0.344
Antiviral Yes
Prediction 0.894436