Chemoinformaics analysis of Heliotridine, 7,9-ditiglate


Molecular Weight 319.401 nRot 5
Heavy Atom Molecular Weight 294.201 nRig 13
Exact Molecular Weight 319.178 nRing 2
Solubility: LogS -2.341 nHRing 2
Solubility: LogP 2.627 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 51.0378
nHD 0 BPOL 31.9982
QED 0.442
Synth 4.004
Natural Product Likeliness 2
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.47
MDCK 0.0000303
BBB 0.879
PPB 0.597285
VDSS 2.103
FU 0.376824
CYP1A2-inh 0.372
CYP1A2-sub 0.365
CYP2c19-inh 0.742
CYP2c19-sub 0.693
CYP2c9-inh 0.412
CYP2c9-sub 0.124
CYP2d6-inh 0.934
CYP2d6-sub 0.349
CYP3a4-inh 0.712
CYP3a4-sub 0.447
CL 13.298
T12 0.861
hERG 0.029
Ames 0.088
ROA 0.139
SkinSen 0.73
Carcinogencity 0.928
EI 0.266
Respiratory 0.861
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.844063