Chemoinformaics analysis of TRIDECYL BENZOATE


Molecular Weight 304.474 nRot 13
Heavy Atom Molecular Weight 272.218 nRig 7
Exact Molecular Weight 304.24 nRing 1
Solubility: LogS -6.754 nHRing 0
Solubility: LogP 7.618 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 56.3414
nHD 0 BPOL 34.7066
QED 0.322
Synth 1.662
Natural Product Likeliness -0.073
NR-PPAR-gamma 0.041
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.657
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.772
MDCK 0.0000177
BBB 0.075
PPB 0.986893
VDSS 2.396
FU 0.011338
CYP1A2-inh 0.385
CYP1A2-sub 0.192
CYP2c19-inh 0.629
CYP2c19-sub 0.054
CYP2c9-inh 0.193
CYP2c9-sub 0.861
CYP2d6-inh 0.252
CYP2d6-sub 0.044
CYP3a4-inh 0.322
CYP3a4-sub 0.077
CL 6.629
T12 0.184
hERG 0.329
Ames 0.005
ROA 0.007
SkinSen 0.955
Carcinogencity 0.107
EI 0.991
Respiratory 0.317
NR-Aromatase 0.13
Antiviral Yes
Prediction 0.593683