Chemoinformaics analysis of Methyl Tritriacontanoate


Molecular Weight 508.916 nRot 31
Heavy Atom Molecular Weight 440.372 nRig 5
Exact Molecular Weight 508.522 nRing 0
Solubility: LogS -3.875 nHRing 0
Solubility: LogP 3.865 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 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 103.726
nHD 0 BPOL 70.8221
QED 0.489
Synth 2.94
Natural Product Likeliness 1.194
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.324
MDCK 0.0000148
BBB 0.928
PPB 0.918042
VDSS 2.387
FU 0.0798771
CYP1A2-inh 0.861
CYP1A2-sub 0.893
CYP2c19-inh 0.218
CYP2c19-sub 0.88
CYP2c9-inh 0.425
CYP2c9-sub 0.684
CYP2d6-inh 0.026
CYP2d6-sub 0.571
CYP3a4-inh 0.185
CYP3a4-sub 0.309
CL 9.785
T12 0.301
hERG 0.031
Ames 0.016
ROA 0.054
SkinSen 0.574
Carcinogencity 0.144
EI 0.988
Respiratory 0.68
NR-Aromatase 0.004
Antiviral No
Prediction 0.512746