Chemoinformaics analysis of 3-METHYLBUTYL DODECANOATE


Molecular Weight 270.457 nRot 13
Heavy Atom Molecular Weight 236.185 nRig 0
Exact Molecular Weight 270.256 nRing 0
Solubility: LogS 0.723 nHRing 0
Solubility: LogP 0.563 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 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 52.665
nHD 0 BPOL 36.713
QED 0.487
Synth 2.425
Natural Product Likeliness 0.622
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.308
HIA 0.005
CACO-2 -4.2
MDCK 0.0000432
BBB 0.912
PPB 0.0738653
VDSS 1.229
FU 0.816938
CYP1A2-inh 0.292
CYP1A2-sub 0.782
CYP2c19-inh 0.045
CYP2c19-sub 0.85
CYP2c9-inh 0.012
CYP2c9-sub 0.661
CYP2d6-inh 0.008
CYP2d6-sub 0.446
CYP3a4-inh 0.006
CYP3a4-sub 0.289
CL 9.207
T12 0.766
hERG 0.015
Ames 0.017
ROA 0.047
SkinSen 0.105
Carcinogencity 0.073
EI 0.993
Respiratory 0.054
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.678449