Chemoinformaics analysis of C POLYGALAXANTHONE-A


Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 21
Exact Molecular Weight 330.074 nRing 4
Solubility: LogS -4.393 nHRing 2
Solubility: LogP 2.736 No. of Aliphatic Rings 1
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 1
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 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 7 APOL 43.3391
nHD 0 BPOL 25.3289
QED 0.683
Synth 2.429
Natural Product Likeliness 0.998
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.94
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.689
MDCK 0.0000558
BBB 0.247
PPB 0.774404
VDSS 0.902
FU 0.169234
CYP1A2-inh 0.685
CYP1A2-sub 0.967
CYP2c19-inh 0.883
CYP2c19-sub 0.822
CYP2c9-inh 0.654
CYP2c9-sub 0.919
CYP2d6-inh 0.44
CYP2d6-sub 0.902
CYP3a4-inh 0.851
CYP3a4-sub 0.457
CL 5.854
T12 0.268
hERG 0.159
Ames 0.601
ROA 0.107
SkinSen 0.512
Carcinogencity 0.884
EI 0.46
Respiratory 0.475
NR-Aromatase 0.704
Antiviral Yes
Prediction 0.703685