Chemoinformaics analysis of Ingenol 20-hexadecanoate


Molecular Weight 572.827 nRot 15
Heavy Atom Molecular Weight 516.379 nRig 20
Exact Molecular Weight 572.408 nRing 4
Solubility: LogS -4.094 nHRing 0
Solubility: LogP 8.391 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 100.602
nHD 3 BPOL 59.6516
QED 0.113
Synth 6.003
Natural Product Likeliness 2.077
NR-PPAR-gamma 0.377
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.355
Pgp-sub 0.979
HIA 0.043
CACO-2 -4.993
MDCK 0.0000164
BBB 0.428
PPB 0.968292
VDSS 0.829
FU 0.0181802
CYP1A2-inh 0.05
CYP1A2-sub 0.13
CYP2c19-inh 0.588
CYP2c19-sub 0.818
CYP2c9-inh 0.45
CYP2c9-sub 0.857
CYP2d6-inh 0.017
CYP2d6-sub 0.018
CYP3a4-inh 0.76
CYP3a4-sub 0.139
CL 9.3
T12 0.051
hERG 0.887
Ames 0.017
ROA 0.995
SkinSen 0.927
Carcinogencity 0.124
EI 0.598
Respiratory 0.983
NR-Aromatase 0.938
Antiviral No
Prediction 0.674952