Chemoinformaics analysis of Tritriacontanoic acid pentadecyl ester


Molecular Weight 340.375 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 48
Exact Molecular Weight 340.131 nRing 5
Solubility: LogS -4.256 nHRing 4
Solubility: LogP 2.411 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 50.7459
nHD 0 BPOL 27.8761
QED 0.085
Synth 7.013
Natural Product Likeliness 1.891
NR-PPAR-gamma 0.78
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.259
Pgp-sub 0
HIA 0.98
CACO-2 -7.104
MDCK 0.00000422
BBB 0
PPB 0.843318
VDSS 0.422
FU 0.214735
CYP1A2-inh 0.013
CYP1A2-sub 0.046
CYP2c19-inh 0.014
CYP2c19-sub 0.032
CYP2c9-inh 0.297
CYP2c9-sub 0.159
CYP2d6-inh 0
CYP2d6-sub 0.138
CYP3a4-inh 0.021
CYP3a4-sub 0.177
CL 9.851
T12 0.833
hERG 0.013
Ames 0.097
ROA 0.128
SkinSen 0.981
Carcinogencity 0.018
EI 0.933
Respiratory 0.005
NR-Aromatase 0.38
Antiviral Yes
Prediction 0.676376