Chemoinformaics analysis of Pentyl 3-methylbutanoate


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.71 nHRing 0
Solubility: LogP 3.759 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 0 BPOL 22.6681
QED 0.345
Synth 2.25
Natural Product Likeliness 1.078
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.025
HIA 0.002
CACO-2 -4.252
MDCK 0.0000341
BBB 0.493
PPB 0.911677
VDSS 0.902
FU 0.121787
CYP1A2-inh 0.982
CYP1A2-sub 0.346
CYP2c19-inh 0.778
CYP2c19-sub 0.304
CYP2c9-inh 0.472
CYP2c9-sub 0.863
CYP2d6-inh 0.041
CYP2d6-sub 0.211
CYP3a4-inh 0.287
CYP3a4-sub 0.168
CL 13.171
T12 0.758
hERG 0.077
Ames 0.016
ROA 0.023
SkinSen 0.943
Carcinogencity 0.52
EI 0.984
Respiratory 0.185
NR-Aromatase 0.03
Antiviral No
Prediction 0.916474