Chemoinformaics analysis of 11-Methoxyerythraline


Molecular Weight 343.423 nRot 2
Heavy Atom Molecular Weight 318.223 nRig 24
Exact Molecular Weight 343.178 nRing 5
Solubility: LogS -3.183 nHRing 3
Solubility: LogP 3.351 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 54.3778
nHD 0 BPOL 33.7342
QED 0.772
Synth 5.006
Natural Product Likeliness 2.004
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0.466
HIA 0.002
CACO-2 -4.748
MDCK 0.0000209
BBB 0.993
PPB 0.912644
VDSS 2.691
FU 0.0184607
CYP1A2-inh 0.053
CYP1A2-sub 0.722
CYP2c19-inh 0.071
CYP2c19-sub 0.946
CYP2c9-inh 0.177
CYP2c9-sub 0.384
CYP2d6-inh 0.587
CYP2d6-sub 0.435
CYP3a4-inh 0.928
CYP3a4-sub 0.93
CL 12.334
T12 0.214
hERG 0.28
Ames 0.936
ROA 0.502
SkinSen 0.048
Carcinogencity 0.51
EI 0.01
Respiratory 0.915
NR-Aromatase 0.435
Antiviral No
Prediction 0.635454