Chemoinformaics analysis of 2-Isopropenylnaphtho[2,3-b]furan-4,9-dione


Molecular Weight 238.242 nRot 1
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 238.063 nRing 3
Solubility: LogS -5.73 nHRing 1
Solubility: LogP 4.016 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 11
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 34.1239
nHD 0 BPOL 13.5041
QED 0.654
Synth 2.61
Natural Product Likeliness 1.331
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.007
CACO-2 -4.677
MDCK 0.0000116
BBB 0.027
PPB 0.922621
VDSS 0.97
FU 0.0344694
CYP1A2-inh 0.966
CYP1A2-sub 0.25
CYP2c19-inh 0.666
CYP2c19-sub 0.069
CYP2c9-inh 0.523
CYP2c9-sub 0.322
CYP2d6-inh 0.031
CYP2d6-sub 0.128
CYP3a4-inh 0.214
CYP3a4-sub 0.149
CL 3.121
T12 0.072
hERG 0.017
Ames 0.845
ROA 0.26
SkinSen 0.062
Carcinogencity 0.939
EI 0.852
Respiratory 0.122
NR-Aromatase 0.818
Antiviral Yes
Prediction 0.688044