Chemoinformaics analysis of 9-Hydroxy-3-(hydroxymethyl)furo[3,2-b]naphtho[2,3-d]furan-5,10-dione


Molecular Weight 284.223 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 21
Exact Molecular Weight 284.032 nRing 4
Solubility: LogS -5.239 nHRing 2
Solubility: LogP 2.983 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 15
nHA 6 APOL 35.1963
nHD 2 BPOL 13.2337
QED 0.554
Synth 2.964
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.888
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.584
Pgp-sub 0.006
HIA 0.165
CACO-2 -5.064
MDCK 0.0000159
BBB 0.027
PPB 0.92547
VDSS 0.754
FU 0.0732508
CYP1A2-inh 0.963
CYP1A2-sub 0.109
CYP2c19-inh 0.074
CYP2c19-sub 0.056
CYP2c9-inh 0.653
CYP2c9-sub 0.1
CYP2d6-inh 0.1
CYP2d6-sub 0.218
CYP3a4-inh 0.578
CYP3a4-sub 0.127
CL 10.314
T12 0.422
hERG 0.001
Ames 0.927
ROA 0.968
SkinSen 0.516
Carcinogencity 0.975
EI 0.043
Respiratory 0.271
NR-Aromatase 0.508
Antiviral Yes
Prediction 0.70298