Chemoinformaics analysis of 4-Methylpentyl 4-methylpentanoate


Molecular Weight 200.322 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 14
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.153 nHRing 0
Solubility: LogP 3.661 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 37.647
nHD 0 BPOL 26.681
QED 0.62
Synth 5.464
Natural Product Likeliness 3.45
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.627
MDCK 0.0000214
BBB 0.936
PPB 0.654728
VDSS 1.235
FU 0.270973
CYP1A2-inh 0.128
CYP1A2-sub 0.515
CYP2c19-inh 0.071
CYP2c19-sub 0.883
CYP2c9-inh 0.17
CYP2c9-sub 0.594
CYP2d6-inh 0.007
CYP2d6-sub 0.646
CYP3a4-inh 0.089
CYP3a4-sub 0.256
CL 10.758
T12 0.049
hERG 0.016
Ames 0.018
ROA 0.712
SkinSen 0.069
Carcinogencity 0.064
EI 0.58
Respiratory 0.903
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.688283