Chemoinformaics analysis of PENTYL 2-METHYLBUTANOATE


Molecular Weight 172.268 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.513 nHRing 0
Solubility: LogP 3.481 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 0.67
Synth 1.409
Natural Product Likeliness -0.188
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.369
MDCK 0.0000318
BBB 0.656
PPB 0.911382
VDSS 0.935
FU 0.0936133
CYP1A2-inh 0.986
CYP1A2-sub 0.365
CYP2c19-inh 0.945
CYP2c19-sub 0.157
CYP2c9-inh 0.691
CYP2c9-sub 0.324
CYP2d6-inh 0.037
CYP2d6-sub 0.103
CYP3a4-inh 0.067
CYP3a4-sub 0.352
CL 12.448
T12 0.88
hERG 0.145
Ames 0.045
ROA 0.078
SkinSen 0.643
Carcinogencity 0.306
EI 0.969
Respiratory 0.049
NR-Aromatase 0.014
Antiviral No
Prediction 0.902474