Chemoinformaics analysis of Pentyl 4-oxovalerate


Molecular Weight 186.251 nRot 7
Heavy Atom Molecular Weight 168.107 nRig 2
Exact Molecular Weight 186.126 nRing 0
Solubility: LogS -2.146 nHRing 0
Solubility: LogP 1.739 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 31.1083
nHD 0 BPOL 21.5297
QED 0.451
Synth 1.854
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.905
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.491
MDCK 0.0000287
BBB 0.995
PPB 0.618299
VDSS 0.43
FU 0.529551
CYP1A2-inh 0.85
CYP1A2-sub 0.599
CYP2c19-inh 0.561
CYP2c19-sub 0.674
CYP2c9-inh 0.223
CYP2c9-sub 0.787
CYP2d6-inh 0.017
CYP2d6-sub 0.329
CYP3a4-inh 0.047
CYP3a4-sub 0.203
CL 10.145
T12 0.865
hERG 0.081
Ames 0.008
ROA 0.014
SkinSen 0.525
Carcinogencity 0.094
EI 0.977
Respiratory 0.037
NR-Aromatase 0.017
Antiviral No
Prediction 0.924674