Chemoinformaics analysis of iristectorigenin-a


Molecular Weight 209.248 nRot 0
Heavy Atom Molecular Weight 198.16 nRig 5
Exact Molecular Weight 209.084 nRing 3
Solubility: LogS 0.429 nHRing 1
Solubility: LogP 0.809 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 1 No. of Arom Bond 16
nHA 1 APOL 32.6167
nHD 1 BPOL 12.4733
QED 0.466
Synth 3.428
Natural Product Likeliness -0.132
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.046
HIA 0.008
CACO-2 -4.178
MDCK 0.0000332
BBB 0.97
PPB 0.117861
VDSS 1.165
FU 0.791449
CYP1A2-inh 0.671
CYP1A2-sub 0.27
CYP2c19-inh 0.211
CYP2c19-sub 0.612
CYP2c9-inh 0.023
CYP2c9-sub 0.456
CYP2d6-inh 0.116
CYP2d6-sub 0.107
CYP3a4-inh 0.055
CYP3a4-sub 0.221
CL 10.379
T12 0.904
hERG 0.053
Ames 0.016
ROA 0.927
SkinSen 0.902
Carcinogencity 0.048
EI 0.995
Respiratory 0.631
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.649662