Chemoinformaics analysis of 3-Hydroxy-2-pentanone


Molecular Weight 102.133 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 3
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS -5.103 nHRing 0
Solubility: LogP 6.807 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 0.318
Synth 2.431
Natural Product Likeliness 1.051
NR-PPAR-gamma 0.971
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.742
MDCK 0.0000198
BBB 0.208
PPB 0.982436
VDSS 0.615
FU 0.0164057
CYP1A2-inh 0.243
CYP1A2-sub 0.165
CYP2c19-inh 0.11
CYP2c19-sub 0.067
CYP2c9-inh 0.432
CYP2c9-sub 0.987
CYP2d6-inh 0.004
CYP2d6-sub 0.077
CYP3a4-inh 0.078
CYP3a4-sub 0.018
CL 3.553
T12 0.578
hERG 0.011
Ames 0.004
ROA 0.008
SkinSen 0.961
Carcinogencity 0.156
EI 0.985
Respiratory 0.248
NR-Aromatase 0.349
Antiviral No
Prediction 0.942276