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


Molecular Weight 86.09 nRot 0
Heavy Atom Molecular Weight 80.042 nRig 1
Exact Molecular Weight 86.0368 nRing 0
Solubility: LogS 0.867 nHRing 0
Solubility: LogP -1.088 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 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 6 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 12.2848
nHD 2 BPOL 6.01924
QED 0.37
Synth 3.053
Natural Product Likeliness 0.776
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.032
CACO-2 -4.335
MDCK 0.000404569
BBB 0.993
PPB 0.362636
VDSS 0.586
FU 0.623584
CYP1A2-inh 0.041
CYP1A2-sub 0.098
CYP2c19-inh 0.025
CYP2c19-sub 0.401
CYP2c9-inh 0.005
CYP2c9-sub 0.196
CYP2d6-inh 0.002
CYP2d6-sub 0.157
CYP3a4-inh 0.004
CYP3a4-sub 0.103
CL 5.085
T12 0.907
hERG 0.002
Ames 0.243
ROA 0.965
SkinSen 0.872
Carcinogencity 0.228
EI 0.996
Respiratory 0.82
NR-Aromatase 0.013
Antiviral No
Prediction 0.984427