Chemoinformaics analysis of Pentobarbital Sodium


Molecular Weight 248.258 nRot 4
Heavy Atom Molecular Weight 231.122 nRig 8
Exact Molecular Weight 248.114 nRing 1
Solubility: LogS -1.727 nHRing 1
Solubility: LogP 1.399 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 58.4215
nHD 1 BPOL 21.3685
QED 0.693
Synth 4.356
Natural Product Likeliness 0.2
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.191
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.656
MDCK 0.0000268
BBB 0.999
PPB 0.482611
VDSS 0.791
FU 0.571179
CYP1A2-inh 0.036
CYP1A2-sub 0.765
CYP2c19-inh 0.048
CYP2c19-sub 0.918
CYP2c9-inh 0.032
CYP2c9-sub 0.573
CYP2d6-inh 0.01
CYP2d6-sub 0.12
CYP3a4-inh 0.013
CYP3a4-sub 0.326
CL 6.319
T12 0.817
hERG 0.012
Ames 0.636
ROA 0.677
SkinSen 0.104
Carcinogencity 0.953
EI 0.009
Respiratory 0.647
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.627975