Chemoinformaics analysis of 4-methylpentyl ester


Molecular Weight 545.629 nRot 9
Heavy Atom Molecular Weight 506.317 nRig 26
Exact Molecular Weight 545.263 nRing 5
Solubility: LogS -4.65 nHRing 3
Solubility: LogP 2.638 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 78 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 10 APOL 82.7529
nHD 2 BPOL 51.2511
QED 0.448
Synth 4.98
Natural Product Likeliness 2.02
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.919
MDCK 0.0000372
BBB 0.629
PPB 0.479135
VDSS 1.42
FU 0.424973
CYP1A2-inh 0.036
CYP1A2-sub 0.675
CYP2c19-inh 0.109
CYP2c19-sub 0.899
CYP2c9-inh 0.249
CYP2c9-sub 0.321
CYP2d6-inh 0.816
CYP2d6-sub 0.262
CYP3a4-inh 0.946
CYP3a4-sub 0.921
CL 9.586
T12 0.1
hERG 0.083
Ames 0.019
ROA 0.119
SkinSen 0.024
Carcinogencity 0.741
EI 0.006
Respiratory 0.075
NR-Aromatase 0.195
Antiviral Yes
Prediction 0.831526