Chemoinformaics analysis of 11beta-Methoxyerythraline


Molecular Weight 327.38 nRot 2
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 327.147 nRing 5
Solubility: LogS -2.793 nHRing 3
Solubility: LogP 2.011 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 50.0407
nHD 0 BPOL 29.7213
QED 0.835
Synth 4.993
Natural Product Likeliness 2.681
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.132
HIA 0.003
CACO-2 -4.739
MDCK 0.0000416
BBB 0.991
PPB 0.654882
VDSS 2.855
FU 0.248433
CYP1A2-inh 0.071
CYP1A2-sub 0.63
CYP2c19-inh 0.084
CYP2c19-sub 0.922
CYP2c9-inh 0.295
CYP2c9-sub 0.179
CYP2d6-inh 0.471
CYP2d6-sub 0.24
CYP3a4-inh 0.944
CYP3a4-sub 0.941
CL 17.554
T12 0.329
hERG 0.425
Ames 0.914
ROA 0.556
SkinSen 0.917
Carcinogencity 0.892
EI 0.01
Respiratory 0.95
NR-Aromatase 0.77
Antiviral Yes
Prediction 0.688741