Chemoinformaics analysis of (2S,3R)-BUTANE-1,2,3,4-TETROL


Molecular Weight 122.12 nRot 3
Heavy Atom Molecular Weight 112.04 nRig 24
Exact Molecular Weight 122.058 nRing 0
Solubility: LogS -2.973 nHRing 0
Solubility: LogP 0.558 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 16.5559
nHD 4 BPOL 10.0321
QED 0.484
Synth 6.69
Natural Product Likeliness 3.652
NR-PPAR-gamma 0.476
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.005
HIA 0.629
CACO-2 -5.878
MDCK 0.0000212
BBB 0.535
PPB 0.369225
VDSS 0.303
FU 0.543863
CYP1A2-inh 0.002
CYP1A2-sub 0.9
CYP2c19-inh 0.009
CYP2c19-sub 0.501
CYP2c9-inh 0.008
CYP2c9-sub 0.191
CYP2d6-inh 0.004
CYP2d6-sub 0.129
CYP3a4-inh 0.147
CYP3a4-sub 0.037
CL 1.843
T12 0.114
hERG 0.014
Ames 0.015
ROA 0.893
SkinSen 0.008
Carcinogencity 0.391
EI 0.017
Respiratory 0.964
NR-Aromatase 0.075
Antiviral No
Prediction 0.928823