Chemoinformaics analysis of 2-Hydroxypentan-3-one


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 7
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -5.375 nHRing 0
Solubility: LogP 4.853 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 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 5 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 16.6219
nHD 1 BPOL 10.9001
QED 0.22
Synth 4.112
Natural Product Likeliness 2.37
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.004
CACO-2 -4.165
MDCK 0.000027
BBB 0.007
PPB 1.01112
VDSS 2.581
FU 0.010518
CYP1A2-inh 0.621
CYP1A2-sub 0.51
CYP2c19-inh 0.835
CYP2c19-sub 0.772
CYP2c9-inh 0.744
CYP2c9-sub 0.91
CYP2d6-inh 0.038
CYP2d6-sub 0.344
CYP3a4-inh 0.683
CYP3a4-sub 0.141
CL 6.358
T12 0.097
hERG 0.002
Ames 0.297
ROA 0.448
SkinSen 0.964
Carcinogencity 0.459
EI 0.991
Respiratory 0.966
NR-Aromatase 0.914
Antiviral No
Prediction 0.942276