Chemoinformaics analysis of BENZOFURAN, 2-ISOPROPENYL-3-METHYL-


Molecular Weight 172.227 nRot 1
Heavy Atom Molecular Weight 160.131 nRig 11
Exact Molecular Weight 172.089 nRing 2
Solubility: LogS -4.672 nHRing 1
Solubility: LogP 4.201 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 28.8435
nHD 0 BPOL 13.7745
QED 0.638
Synth 2.161
Natural Product Likeliness -0.031
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0.018
HIA 0.003
CACO-2 -4.674
MDCK 0.0000193
BBB 0.071
PPB 0.936555
VDSS 1.245
FU 0.0827573
CYP1A2-inh 0.988
CYP1A2-sub 0.869
CYP2c19-inh 0.802
CYP2c19-sub 0.394
CYP2c9-inh 0.534
CYP2c9-sub 0.791
CYP2d6-inh 0.305
CYP2d6-sub 0.861
CYP3a4-inh 0.143
CYP3a4-sub 0.215
CL 9.477
T12 0.268
hERG 0.008
Ames 0.291
ROA 0.141
SkinSen 0.512
Carcinogencity 0.789
EI 0.977
Respiratory 0.151
NR-Aromatase 0.641
Antiviral No
Prediction 0.687037