Chemoinformaics analysis of 1-Hydroxyheptan-2-one


Molecular Weight 130.187 nRot 5
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -0.796 nHRing 0
Solubility: LogP 1.234 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 22.6291
nHD 1 BPOL 14.9129
QED 0.566
Synth 2.033
Natural Product Likeliness 1.531
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.046
HIA 0.007
CACO-2 -4.266
MDCK 0.0000283
BBB 0.965
PPB 0.339591
VDSS 0.756
FU 0.702338
CYP1A2-inh 0.181
CYP1A2-sub 0.605
CYP2c19-inh 0.032
CYP2c19-sub 0.299
CYP2c9-inh 0.015
CYP2c9-sub 0.261
CYP2d6-inh 0.007
CYP2d6-sub 0.208
CYP3a4-inh 0.011
CYP3a4-sub 0.139
CL 7.237
T12 0.942
hERG 0.032
Ames 0.165
ROA 0.18
SkinSen 0.696
Carcinogencity 0.045
EI 0.992
Respiratory 0.564
NR-Aromatase 0.015
Antiviral No
Prediction 0.951564