Chemoinformaics analysis of Euphorbin D


Molecular Weight 3778.59 nRot 18
Heavy Atom Molecular Weight 3665.7 nRig 1
Exact Molecular Weight 3776.34 nRing 32
Solubility: LogS -0.147 nHRing 12
Solubility: LogP -2.285 No. of Aliphatic Rings 14
Acid Count 0 No. of Aromatic Rings 18
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 382 No. of Aliphatic Hetero Cycles 12
No. of Heavy Atom 270 No. of Aromatic Carbocycles 18
nHetero 106 No. of Aromatic Hetero Cycles 0
nBridge Head 10 No. Saturated Carbocycles 0
No. of Hydrogen atom 112 No. of Saturated Hetero Cycles 4
No. of Carbon atom 164 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 108
No. of Oxygen atom 106 No. of Arom Bond 108
nHA 106 APOL 433.573
nHD 54 BPOL 183.535
QED 0.268
Synth 3.985
Natural Product Likeliness 1.605
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.85
CACO-2 -6.126
MDCK 0.0118906
BBB 0.739
PPB 0.103823
VDSS 0.325
FU 0.797862
CYP1A2-inh 0.006
CYP1A2-sub 0.035
CYP2c19-inh 0.005
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.072
CYP2d6-inh 0
CYP2d6-sub 0.111
CYP3a4-inh 0.007
CYP3a4-sub 0.008
CL 1.636
T12 0.794
hERG 0.082
Ames 0.028
ROA 0.005
SkinSen 0.028
Carcinogencity 0.003
EI 0.059
Respiratory 0.009
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.674907