Chemoinformaics analysis of TETRADECYL BENZOATE


Molecular Weight 318.501 nRot 14
Heavy Atom Molecular Weight 284.229 nRig 7
Exact Molecular Weight 318.256 nRing 1
Solubility: LogS -6.837 nHRing 0
Solubility: LogP 8.015 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
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 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 59.345
nHD 0 BPOL 36.713
QED 0.287
Synth 1.697
Natural Product Likeliness -0.07
NR-PPAR-gamma 0.045
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.517
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.816
MDCK 0.0000163
BBB 0.066
PPB 0.988399
VDSS 2.564
FU 0.0105163
CYP1A2-inh 0.284
CYP1A2-sub 0.186
CYP2c19-inh 0.567
CYP2c19-sub 0.052
CYP2c9-inh 0.147
CYP2c9-sub 0.883
CYP2d6-inh 0.249
CYP2d6-sub 0.04
CYP3a4-inh 0.302
CYP3a4-sub 0.069
CL 6.376
T12 0.158
hERG 0.353
Ames 0.005
ROA 0.006
SkinSen 0.958
Carcinogencity 0.096
EI 0.991
Respiratory 0.345
NR-Aromatase 0.147
Antiviral Yes
Prediction 0.61107