Chemoinformaics analysis of Hexanoate Hexanoate


Molecular Weight 115.152 nRot 4
Heavy Atom Molecular Weight 104.064 nRig 36
Exact Molecular Weight 115.076 nRing 0
Solubility: LogS -4.128 nHRing 0
Solubility: LogP 2.248 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.9587
nHD 0 BPOL 12.7713
QED 0.289
Synth 7.328
Natural Product Likeliness 2.37
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.504
Pgp-sub 0.938
HIA 0.919
CACO-2 -5.327
MDCK 0.0000232
BBB 0.236
PPB 0.838152
VDSS 2.064
FU 0.177636
CYP1A2-inh 0.002
CYP1A2-sub 0.378
CYP2c19-inh 0.002
CYP2c19-sub 0.58
CYP2c9-inh 0.003
CYP2c9-sub 0.061
CYP2d6-inh 0.013
CYP2d6-sub 0.262
CYP3a4-inh 0.145
CYP3a4-sub 0.75
CL 8.308
T12 0.015
hERG 0.222
Ames 0.086
ROA 0.281
SkinSen 0.021
Carcinogencity 0.011
EI 0.003
Respiratory 0.904
NR-Aromatase 0.821
Antiviral No
Prediction 0.939354