Chemoinformaics analysis of OCTADECYL OCTADECANOATE


Molecular Weight 536.97 nRot 33
Heavy Atom Molecular Weight 464.394 nRig 2
Exact Molecular Weight 536.553 nRing 0
Solubility: LogS -0.424 nHRing 0
Solubility: LogP 0.534 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 109.733
nHD 0 BPOL 74.8349
QED 0.585
Synth 2.118
Natural Product Likeliness 0.779
NR-PPAR-gamma 0.128
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.719
Pgp-sub 0.058
HIA 0.007
CACO-2 -4.482
MDCK 0.0000248
BBB 0.946
PPB 0.484651
VDSS 0.466
FU 0.671821
CYP1A2-inh 0.066
CYP1A2-sub 0.872
CYP2c19-inh 0.051
CYP2c19-sub 0.701
CYP2c9-inh 0.017
CYP2c9-sub 0.892
CYP2d6-inh 0.006
CYP2d6-sub 0.884
CYP3a4-inh 0.01
CYP3a4-sub 0.171
CL 6.751
T12 0.901
hERG 0.015
Ames 0.11
ROA 0.029
SkinSen 0.132
Carcinogencity 0.039
EI 0.974
Respiratory 0.032
NR-Aromatase 0.008
Antiviral No
Prediction 0.551014