Chemoinformaics analysis of PSEUDOBAPTIGENIN-7-O-GLUCOSIDE


Molecular Weight 444.392 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 28
Exact Molecular Weight 444.106 nRing 5
Solubility: LogS -4.199 nHRing 3
Solubility: LogP 0.584 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 58.0959
nHD 4 BPOL 29.6121
QED 0.445
Synth 3.779
Natural Product Likeliness 1.386
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.24
HIA 0.014
CACO-2 -5.63
MDCK 0.0000432
BBB 0.393
PPB 0.86189
VDSS 0.738
FU 0.0819272
CYP1A2-inh 0.134
CYP1A2-sub 0.086
CYP2c19-inh 0.086
CYP2c19-sub 0.072
CYP2c9-inh 0.024
CYP2c9-sub 0.511
CYP2d6-inh 0.917
CYP2d6-sub 0.759
CYP3a4-inh 0.753
CYP3a4-sub 0.068
CL 2.845
T12 0.137
hERG 0.04
Ames 0.252
ROA 0.076
SkinSen 0.045
Carcinogencity 0.944
EI 0.009
Respiratory 0.036
NR-Aromatase 0.543
Antiviral Yes
Prediction 0.843457