Chemoinformaics analysis of 5-O-Methylalloptaeroxylin


Molecular Weight 272.3 nRot 1
Heavy Atom Molecular Weight 256.172 nRig 17
Exact Molecular Weight 272.105 nRing 3
Solubility: LogS -4.128 nHRing 2
Solubility: LogP 3.603 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 40.5967
nHD 0 BPOL 22.1273
QED 0.799
Synth 2.91
Natural Product Likeliness 2.483
NR-PPAR-gamma 0.789
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.985
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.593
MDCK 0.0000187
BBB 0.079
PPB 0.827177
VDSS 1.06
FU 0.103319
CYP1A2-inh 0.932
CYP1A2-sub 0.946
CYP2c19-inh 0.761
CYP2c19-sub 0.812
CYP2c9-inh 0.657
CYP2c9-sub 0.844
CYP2d6-inh 0.816
CYP2d6-sub 0.847
CYP3a4-inh 0.643
CYP3a4-sub 0.598
CL 3.903
T12 0.27
hERG 0.01
Ames 0.414
ROA 0.715
SkinSen 0.36
Carcinogencity 0.912
EI 0.095
Respiratory 0.928
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.716935