Chemoinformaics analysis of 12-Ept teuscordonin


Molecular Weight 404.459 nRot 3
Heavy Atom Molecular Weight 376.235 nRig 26
Exact Molecular Weight 404.184 nRing 5
Solubility: LogS -4.106 nHRing 3
Solubility: LogP 1.997 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 61.0242
nHD 1 BPOL 36.7698
QED 0.611
Synth 5.637
Natural Product Likeliness 3.399
NR-PPAR-gamma 0.943
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.548
Pgp-sub 0.912
HIA 0.006
CACO-2 -5.161
MDCK 0.0000419
BBB 0.821
PPB 0.803186
VDSS 1.481
FU 0.20451
CYP1A2-inh 0.032
CYP1A2-sub 0.375
CYP2c19-inh 0.445
CYP2c19-sub 0.436
CYP2c9-inh 0.314
CYP2c9-sub 0.046
CYP2d6-inh 0.017
CYP2d6-sub 0.155
CYP3a4-inh 0.855
CYP3a4-sub 0.457
CL 7.316
T12 0.593
hERG 0.251
Ames 0.289
ROA 0.994
SkinSen 0.315
Carcinogencity 0.867
EI 0.218
Respiratory 0.974
NR-Aromatase 0.794
Antiviral Yes
Prediction 0.618263