Chemoinformaics analysis of Ingenol 2,4,6,8,10-tetradecapentaenoate


Molecular Weight 548.72 nRot 9
Heavy Atom Molecular Weight 504.368 nRig 25
Exact Molecular Weight 548.314 nRing 4
Solubility: LogS -3.677 nHRing 0
Solubility: LogP 3.406 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 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 90.9309
nHD 3 BPOL 47.6131
QED 0.163
Synth 6.664
Natural Product Likeliness 2.16
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.654
Pgp-sub 0
HIA 0.032
CACO-2 -5.072
MDCK 0.0000149
BBB 0.302
PPB 0.830529
VDSS 0.862
FU 0.0487504
CYP1A2-inh 0.154
CYP1A2-sub 0.111
CYP2c19-inh 0.743
CYP2c19-sub 0.851
CYP2c9-inh 0.876
CYP2c9-sub 0.998
CYP2d6-inh 0.956
CYP2d6-sub 0.925
CYP3a4-inh 0.95
CYP3a4-sub 0.469
CL 1.166
T12 0.007
hERG 0.351
Ames 0.053
ROA 0.943
SkinSen 0.847
Carcinogencity 0.092
EI 0.01
Respiratory 0.918
NR-Aromatase 0.745
Antiviral Yes
Prediction 0.811762