Chemoinformaics analysis of 2-Butene-1,4-diol


Molecular Weight 88.106 nRot 2
Heavy Atom Molecular Weight 80.042 nRig 11
Exact Molecular Weight 88.0524 nRing 0
Solubility: LogS -4.758 nHRing 0
Solubility: LogP 4.556 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 2 No. of Arom Bond 0
nHA 2 APOL 13.6183
nHD 2 BPOL 8.02566
QED 0.669
Synth 3.815
Natural Product Likeliness 3.205
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0
HIA 0.005
CACO-2 -4.358
MDCK 0.0000124
BBB 0.863
PPB 0.940468
VDSS 1.314
FU 0.0831773
CYP1A2-inh 0.176
CYP1A2-sub 0.533
CYP2c19-inh 0.143
CYP2c19-sub 0.883
CYP2c9-inh 0.29
CYP2c9-sub 0.782
CYP2d6-inh 0.012
CYP2d6-sub 0.776
CYP3a4-inh 0.095
CYP3a4-sub 0.216
CL 13.007
T12 0.116
hERG 0.006
Ames 0.007
ROA 0.047
SkinSen 0.172
Carcinogencity 0.038
EI 0.827
Respiratory 0.83
NR-Aromatase 0.024
Antiviral No
Prediction 0.984927