Chemoinformaics analysis of Octacosanoyl-1-Tritriacontanol


Molecular Weight 887.645 nRot 58
Heavy Atom Molecular Weight 764.669 nRig 1
Exact Molecular Weight 886.944 nRing 0
Solubility: LogS -8.884 nHRing 0
Solubility: LogP 23.789 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 185 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 122 No. of Saturated Hetero Cycles 0
No. of Carbon atom 61 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 184.823
nHD 1 BPOL 123.259
QED 0.062
Synth 3.019
Natural Product Likeliness 0.237
NR-PPAR-gamma 0.019
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.018
CACO-2 -6.149
MDCK 0.0000000312
BBB 0
PPB 1.17919
VDSS 6.233
FU 0.000844089
CYP1A2-inh 0.001
CYP1A2-sub 0.049
CYP2c19-inh 0.019
CYP2c19-sub 0.029
CYP2c9-inh 0
CYP2c9-sub 0.998
CYP2d6-inh 0
CYP2d6-sub 0.001
CYP3a4-inh 0.019
CYP3a4-sub 0
CL 3.805
T12 0
hERG 0.482
Ames 0.01
ROA 0.001
SkinSen 0.994
Carcinogencity 0.002
EI 0.897
Respiratory 0.118
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.618136