Chemoinformaics analysis of (+)-TEPHROPURPURIN


Molecular Weight 424.449 nRot 5
Heavy Atom Molecular Weight 400.257 nRig 23
Exact Molecular Weight 424.152 nRing 4
Solubility: LogS -4.16 nHRing 2
Solubility: LogP 3.633 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 61.697
nHD 1 BPOL 32.757
QED 0.443
Synth 3.866
Natural Product Likeliness 2.06
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0
HIA 0.009
CACO-2 -4.808
MDCK 0.0000284
BBB 0.225
PPB 0.976999
VDSS 0.953
FU 0.0239974
CYP1A2-inh 0.105
CYP1A2-sub 0.114
CYP2c19-inh 0.221
CYP2c19-sub 0.788
CYP2c9-inh 0.493
CYP2c9-sub 0.843
CYP2d6-inh 0.529
CYP2d6-sub 0.474
CYP3a4-inh 0.447
CYP3a4-sub 0.243
CL 1.907
T12 0.234
hERG 0.031
Ames 0.729
ROA 0.624
SkinSen 0.234
Carcinogencity 0.783
EI 0.077
Respiratory 0.933
NR-Aromatase 0.908
Antiviral Yes
Prediction 0.759256