Chemoinformaics analysis of IRISTECTORIGENIN-B


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.646 nHRing 1
Solubility: LogP 2.282 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
QED 0.677
Synth 2.527
Natural Product Likeliness 1.422
NR-PPAR-gamma 0.952
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.294
HIA 0.024
CACO-2 -4.959
MDCK 0.0000106
BBB 0.007
PPB 0.945339
VDSS 0.52
FU 0.0999957
CYP1A2-inh 0.928
CYP1A2-sub 0.934
CYP2c19-inh 0.321
CYP2c19-sub 0.059
CYP2c9-inh 0.803
CYP2c9-sub 0.832
CYP2d6-inh 0.665
CYP2d6-sub 0.539
CYP3a4-inh 0.443
CYP3a4-sub 0.152
CL 5.115
T12 0.849
hERG 0.075
Ames 0.131
ROA 0.264
SkinSen 0.896
Carcinogencity 0.103
EI 0.919
Respiratory 0.215
NR-Aromatase 0.702
Antiviral Yes
Prediction 0.859939