Chemoinformaics analysis of 1,2-Dimethylpropyl 2-ethylhexanoate


Molecular Weight 214.349 nRot 7
Heavy Atom Molecular Weight 188.141 nRig 1
Exact Molecular Weight 214.193 nRing 0
Solubility: LogS -4.507 nHRing 0
Solubility: LogP 4.381 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 40.6506
nHD 0 BPOL 28.6874
QED 0.603
Synth 3.147
Natural Product Likeliness 0.943
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.425
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.344
MDCK 0.0000232
BBB 0.624
PPB 0.948656
VDSS 0.522
FU 0.0413623
CYP1A2-inh 0.514
CYP1A2-sub 0.426
CYP2c19-inh 0.186
CYP2c19-sub 0.882
CYP2c9-inh 0.552
CYP2c9-sub 0.402
CYP2d6-inh 0.162
CYP2d6-sub 0.101
CYP3a4-inh 0.559
CYP3a4-sub 0.384
CL 11.225
T12 0.469
hERG 0.006
Ames 0.006
ROA 0.015
SkinSen 0.328
Carcinogencity 0.127
EI 0.978
Respiratory 0.365
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.777219