Chemoinformaics analysis of Ingenol triacetate


Molecular Weight 474.55 nRot 4
Heavy Atom Molecular Weight 440.278 nRig 22
Exact Molecular Weight 474.225 nRing 4
Solubility: LogS -3.838 nHRing 0
Solubility: LogP 2.849 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 72.507
nHD 1 BPOL 42.789
QED 0.375
Synth 6.121
Natural Product Likeliness 2.716
NR-PPAR-gamma 0.431
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0.342
HIA 0.557
CACO-2 -5.021
MDCK 0.0000549
BBB 0.876
PPB 0.501033
VDSS 1.302
FU 0.456799
CYP1A2-inh 0.012
CYP1A2-sub 0.059
CYP2c19-inh 0.024
CYP2c19-sub 0.633
CYP2c9-inh 0.099
CYP2c9-sub 0.055
CYP2d6-inh 0.008
CYP2d6-sub 0.08
CYP3a4-inh 0.478
CYP3a4-sub 0.673
CL 3.6
T12 0.058
hERG 0.001
Ames 0.31
ROA 0.974
SkinSen 0.146
Carcinogencity 0.609
EI 0.038
Respiratory 0.965
NR-Aromatase 0.33
Antiviral Yes
Prediction 0.742833