Chemoinformaics analysis of BEHENIC ACID ETHYL ESTER


Molecular Weight 368.646 nRot 21
Heavy Atom Molecular Weight 320.262 nRig 1
Exact Molecular Weight 368.365 nRing 0
Solubility: LogS -7.264 nHRing 0
Solubility: LogP 9.898 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 73.6901
nHD 0 BPOL 50.7579
QED 0.15
Synth 1.781
Natural Product Likeliness 0.094
NR-PPAR-gamma 0.089
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.024
MDCK 0.0000091
BBB 0.028
PPB 0.971608
VDSS 3.229
FU 0.0119828
CYP1A2-inh 0.108
CYP1A2-sub 0.158
CYP2c19-inh 0.237
CYP2c19-sub 0.053
CYP2c9-inh 0.079
CYP2c9-sub 0.955
CYP2d6-inh 0.27
CYP2d6-sub 0.022
CYP3a4-inh 0.236
CYP3a4-sub 0.035
CL 4.443
T12 0.082
hERG 0.396
Ames 0.005
ROA 0.019
SkinSen 0.969
Carcinogencity 0.034
EI 0.929
Respiratory 0.867
NR-Aromatase 0.093
Antiviral No
Prediction 0.583961