Chemoinformaics analysis of 8-Demethylsideroxylin


Molecular Weight 298.294 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -3.739 nHRing 1
Solubility: LogP 3.8 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 41.7351
nHD 2 BPOL 18.3849
QED 0.759
Synth 2.293
Natural Product Likeliness 1.263
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.988
HIA 0.011
CACO-2 -4.796
MDCK 0.0000135
BBB 0.01
PPB 0.975649
VDSS 0.488
FU 0.0416608
CYP1A2-inh 0.936
CYP1A2-sub 0.94
CYP2c19-inh 0.771
CYP2c19-sub 0.072
CYP2c9-inh 0.687
CYP2c9-sub 0.903
CYP2d6-inh 0.528
CYP2d6-sub 0.867
CYP3a4-inh 0.494
CYP3a4-sub 0.219
CL 5.529
T12 0.634
hERG 0.047
Ames 0.389
ROA 0.09
SkinSen 0.855
Carcinogencity 0.279
EI 0.915
Respiratory 0.27
NR-Aromatase 0.891
Antiviral Yes
Prediction 0.792037