Chemoinformaics analysis of  N-Butyl-Levulinate


Molecular Weight 172.224 nRot 6
Heavy Atom Molecular Weight 156.096 nRig 2
Exact Molecular Weight 172.11 nRing 0
Solubility: LogS -1.654 nHRing 0
Solubility: LogP 1.163 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.1047
nHD 0 BPOL 19.5233
QED 0.452
Synth 1.869
Natural Product Likeliness 0.249
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.614
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.461
MDCK 0.0000295
BBB 0.994
PPB 0.471624
VDSS 0.441
FU 0.639395
CYP1A2-inh 0.774
CYP1A2-sub 0.502
CYP2c19-inh 0.429
CYP2c19-sub 0.728
CYP2c9-inh 0.113
CYP2c9-sub 0.753
CYP2d6-inh 0.015
CYP2d6-sub 0.385
CYP3a4-inh 0.03
CYP3a4-sub 0.218
CL 10.213
T12 0.895
hERG 0.065
Ames 0.009
ROA 0.012
SkinSen 0.383
Carcinogencity 0.074
EI 0.977
Respiratory 0.034
NR-Aromatase 0.014
Antiviral No
Prediction 0.927766