Chemoinformaics analysis of 6-(2,2-Dimethylcyclopropyl)furo[3,2-g]chromen-7-one


Molecular Weight 254.285 nRot 1
Heavy Atom Molecular Weight 240.173 nRig 19
Exact Molecular Weight 254.094 nRing 4
Solubility: LogS -6.777 nHRing 2
Solubility: LogP 4.442 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 38.4611
nHD 0 BPOL 18.3849
QED 0.615
Synth 3.296
Natural Product Likeliness 1.247
NR-PPAR-gamma 0.099
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.971
Pgp-sub 0.919
HIA 0.003
CACO-2 -4.76
MDCK 0.0000211
BBB 0.018
PPB 0.976731
VDSS 0.801
FU 0.0481178
CYP1A2-inh 0.948
CYP1A2-sub 0.74
CYP2c19-inh 0.864
CYP2c19-sub 0.292
CYP2c9-inh 0.753
CYP2c9-sub 0.899
CYP2d6-inh 0.566
CYP2d6-sub 0.8
CYP3a4-inh 0.155
CYP3a4-sub 0.229
CL 2.878
T12 0.139
hERG 0.028
Ames 0.01
ROA 0.873
SkinSen 0.118
Carcinogencity 0.281
EI 0.276
Respiratory 0.87
NR-Aromatase 0.524
Antiviral Yes
Prediction 0.733236