Chemoinformaics analysis of 5,9,10-TRIHYDROXY-2,2-DIMETHYLPYRANO[3,2-B]XANTHEN-6-ONE


Molecular Weight 326.304 nRot 0
Heavy Atom Molecular Weight 312.192 nRig 8
Exact Molecular Weight 326.079 nRing 4
Solubility: LogS -3.522 nHRing 2
Solubility: LogP 3.57 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 6 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 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 44.2071
nHD 3 BPOL 18.3849
QED 0.525
Synth 3.64
Natural Product Likeliness 2.253
NR-PPAR-gamma 0.193
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.302
MDCK 0.0000199
BBB 0.977
PPB 0.814991
VDSS 1.61
FU 0.116396
CYP1A2-inh 0.306
CYP1A2-sub 0.306
CYP2c19-inh 0.178
CYP2c19-sub 0.784
CYP2c9-inh 0.081
CYP2c9-sub 0.836
CYP2d6-inh 0.006
CYP2d6-sub 0.79
CYP3a4-inh 0.279
CYP3a4-sub 0.307
CL 13.957
T12 0.358
hERG 0.019
Ames 0.007
ROA 0.022
SkinSen 0.19
Carcinogencity 0.56
EI 0.714
Respiratory 0.851
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.649366