Chemoinformaics analysis of N-beta-Hydroxyethyl-vds, sulfate salt


Molecular Weight 896.073 nRot 8
Heavy Atom Molecular Weight 834.585 nRig 21
Exact Molecular Weight 895.404 nRing 9
Solubility: LogS -8.223 nHRing 6
Solubility: LogP 12.951 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 124 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 63 No. of Aromatic Carbocycles 2
nHetero 18 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 61 No. of Saturated Hetero Cycles 2
No. of Carbon atom 45 No. of Saturated Rings 3
No. of Nitrogen atom 5 No. of Arom Atom 15
No. of Oxygen atom 12 No. of Arom Bond 16
nHA 13 APOL 133.848
nHD 8 BPOL 79.3296
QED 0.075
Synth 4.568
Natural Product Likeliness 1.716
NR-PPAR-gamma 0.047
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.002
CACO-2 -4.921
MDCK 0.000005
BBB 0.157
PPB 1.0205
VDSS 4.184
FU 0.0068626
CYP1A2-inh 0.008
CYP1A2-sub 0.17
CYP2c19-inh 0.052
CYP2c19-sub 0.431
CYP2c9-inh 0.019
CYP2c9-sub 0.857
CYP2d6-inh 0.001
CYP2d6-sub 0.044
CYP3a4-inh 0.172
CYP3a4-sub 0.283
CL 6.972
T12 0.001
hERG 0.217
Ames 0.013
ROA 0.006
SkinSen 0.953
Carcinogencity 0.023
EI 0.008
Respiratory 0.516
NR-Aromatase 0.239
Antiviral Yes
Prediction 0.563926