Chemoinformaics analysis of DODECYL PROP-2-ENOATE


Molecular Weight 240.387 nRot 12
Heavy Atom Molecular Weight 212.163 nRig 21
Exact Molecular Weight 240.209 nRing 0
Solubility: LogS -4.2 nHRing 0
Solubility: LogP 6.091 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 45.3242
nHD 0 BPOL 30.6938
QED 0.258
Synth 5.399
Natural Product Likeliness 2.21
NR-PPAR-gamma 0.971
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.058
Pgp-sub 0.013
HIA 0.083
CACO-2 -5.239
MDCK 0.0000218
BBB 0.024
PPB 0.962653
VDSS 1.026
FU 0.0214149
CYP1A2-inh 0.007
CYP1A2-sub 0.199
CYP2c19-inh 0.022
CYP2c19-sub 0.923
CYP2c9-inh 0.092
CYP2c9-sub 0.804
CYP2d6-inh 0.002
CYP2d6-sub 0.07
CYP3a4-inh 0.64
CYP3a4-sub 0.75
CL 11.297
T12 0.02
hERG 0.001
Ames 0.002
ROA 0.875
SkinSen 0.047
Carcinogencity 0.087
EI 0.043
Respiratory 0.98
NR-Aromatase 0.778
Antiviral Yes
Prediction 0.782816