Chemoinformaics analysis of Isobutyl nonyl ester


Molecular Weight 272.385 nRot 10
Heavy Atom Molecular Weight 244.161 nRig 2
Exact Molecular Weight 272.199 nRing 0
Solubility: LogS -4.748 nHRing 0
Solubility: LogP 5.26 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 46.9282
nHD 0 BPOL 33.2978
QED 0.347
Synth 2.104
Natural Product Likeliness 0.166
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.706
Pgp-sub 0
HIA 0.001
CACO-2 -4.554
MDCK 0.0000253
BBB 0.104
PPB 0.967363
VDSS 0.82
FU 0.0266096
CYP1A2-inh 0.458
CYP1A2-sub 0.208
CYP2c19-inh 0.721
CYP2c19-sub 0.107
CYP2c9-inh 0.527
CYP2c9-sub 0.81
CYP2d6-inh 0.046
CYP2d6-sub 0.039
CYP3a4-inh 0.231
CYP3a4-sub 0.128
CL 10.005
T12 0.303
hERG 0.134
Ames 0.007
ROA 0.007
SkinSen 0.94
Carcinogencity 0.138
EI 0.988
Respiratory 0.188
NR-Aromatase 0.049
Antiviral Yes
Prediction 0.673481