Chemoinformaics analysis of (+)-epi-erythratidine


Molecular Weight 331.412 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 331.178 nRing 4
Solubility: LogS -2.143 nHRing 2
Solubility: LogP 1.648 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
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 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 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 52.7078
nHD 1 BPOL 31.9982
QED 0.857
Synth 4.421
Natural Product Likeliness 2.156
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.581
Pgp-sub 0.915
HIA 0.013
CACO-2 -4.588
MDCK 0.0000139
BBB 0.973
PPB 0.540012
VDSS 2.011
FU 0.372147
CYP1A2-inh 0.017
CYP1A2-sub 0.66
CYP2c19-inh 0.026
CYP2c19-sub 0.96
CYP2c9-inh 0.016
CYP2c9-sub 0.415
CYP2d6-inh 0.033
CYP2d6-sub 0.844
CYP3a4-inh 0.046
CYP3a4-sub 0.93
CL 10.219
T12 0.559
hERG 0.03
Ames 0.54
ROA 0.49
SkinSen 0.018
Carcinogencity 0.529
EI 0.008
Respiratory 0.95
NR-Aromatase 0.229
Antiviral No
Prediction 0.587986