Chemoinformaics analysis of 9-(3-Methylbut-2-enyl)furo[3,2-g]chromen-7-one


Molecular Weight 234.339 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 63
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -1.229 nHRing 0
Solubility: LogP -1.125 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.042
Synth 7.638
Natural Product Likeliness 2.014
NR-PPAR-gamma 0.83
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.976
Pgp-sub 0.022
HIA 1
CACO-2 -6.155
MDCK 0.000721657
BBB 0.119
PPB 0.492689
VDSS -0.654
FU 0.155106
CYP1A2-inh 0
CYP1A2-sub 0.016
CYP2c19-inh 0
CYP2c19-sub 0.048
CYP2c9-inh 0
CYP2c9-sub 0.03
CYP2d6-inh 0
CYP2d6-sub 0.056
CYP3a4-inh 0.003
CYP3a4-sub 0
CL -0.502
T12 0.006
hERG 0.001
Ames 0.067
ROA 0.219
SkinSen 0
Carcinogencity 0.015
EI 0
Respiratory 0.004
NR-Aromatase 0.662
Antiviral Yes
Prediction 0.86917