Chemoinformaics analysis of (3E)-3-BUTYLIDENE-4,5-DIHYDRO-2-BENZOFURAN-1-ONE


Molecular Weight 190.242 nRot 2
Heavy Atom Molecular Weight 176.13 nRig 0
Exact Molecular Weight 190.099 nRing 2
Solubility: LogS -7.057 nHRing 1
Solubility: LogP 8.787 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.9791
nHD 0 BPOL 16.6489
QED 0.241
Synth 1.557
Natural Product Likeliness -0.016
NR-PPAR-gamma 0.04
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.001
CACO-2 -4.846
MDCK 0.0000114
BBB 0.03
PPB 0.97779
VDSS 2.782
FU 0.0160321
CYP1A2-inh 0.142
CYP1A2-sub 0.18
CYP2c19-inh 0.32
CYP2c19-sub 0.062
CYP2c9-inh 0.094
CYP2c9-sub 0.815
CYP2d6-inh 0.107
CYP2d6-sub 0.025
CYP3a4-inh 0.2
CYP3a4-sub 0.031
CL 6.012
T12 0.053
hERG 0.428
Ames 0.004
ROA 0.025
SkinSen 0.96
Carcinogencity 0.034
EI 0.918
Respiratory 0.475
NR-Aromatase 0.203
Antiviral No
Prediction 0.62852