Chemoinformaics analysis of Erythroxydiol Z


Molecular Weight 1211.4 nRot 18
Heavy Atom Molecular Weight 1112.61 nRig 7
Exact Molecular Weight 1210.63 nRing 9
Solubility: LogS -0.179 nHRing 5
Solubility: LogP -1.957 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 182 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 84 No. of Aromatic Carbocycles 0
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 98 No. of Saturated Hetero Cycles 5
No. of Carbon atom 58 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 26 No. of Arom Bond 0
nHA 26 APOL 183.058
nHD 16 BPOL 115.674
QED 0.361
Synth 4.192
Natural Product Likeliness 2.014
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.124
HIA 0.635
CACO-2 -5.5
MDCK 0.000443328
BBB 0.454
PPB 0.147514
VDSS 0.434
FU 0.786535
CYP1A2-inh 0.015
CYP1A2-sub 0.06
CYP2c19-inh 0.017
CYP2c19-sub 0.32
CYP2c9-inh 0.001
CYP2c9-sub 0.141
CYP2d6-inh 0.003
CYP2d6-sub 0.141
CYP3a4-inh 0.006
CYP3a4-sub 0.023
CL 2.013
T12 0.725
hERG 0.022
Ames 0.359
ROA 0.616
SkinSen 0.05
Carcinogencity 0.352
EI 0.042
Respiratory 0.034
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.869236