Chemoinformaics analysis of Propyl butyrate


Molecular Weight 130.187 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 1
Exact Molecular Weight 130.099 nRing 0
Solubility: LogS -6.931 nHRing 0
Solubility: LogP 8.34 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 0 BPOL 16.6489
QED 0.159
Synth 2.305
Natural Product Likeliness -0.13
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.179
Pgp-sub 0
HIA 0.001
CACO-2 -5.009
MDCK 0.00000898
BBB 0.025
PPB 0.989928
VDSS 3.421
FU 0.00858555
CYP1A2-inh 0.109
CYP1A2-sub 0.193
CYP2c19-inh 0.424
CYP2c19-sub 0.066
CYP2c9-inh 0.146
CYP2c9-sub 0.901
CYP2d6-inh 0.128
CYP2d6-sub 0.066
CYP3a4-inh 0.305
CYP3a4-sub 0.073
CL 4.891
T12 0.026
hERG 0.274
Ames 0.005
ROA 0.045
SkinSen 0.713
Carcinogencity 0.111
EI 0.913
Respiratory 0.869
NR-Aromatase 0.071
Antiviral No
Prediction 0.951564