Chemoinformaics analysis of (3S)-3-BUTYL-4,5-DIHYDRO-3H-2-BENZOFURAN-1-ONE


Molecular Weight 192.258 nRot 3
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 192.115 nRing 2
Solubility: LogS -1.717 nHRing 1
Solubility: LogP 1.448 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 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 16 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 32.3127
nHD 0 BPOL 18.6553
QED 0.548
Synth 2.463
Natural Product Likeliness 0.044
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.01
CACO-2 -4.277
MDCK 0.0000198
BBB 0.997
PPB 0.664404
VDSS 0.914
FU 0.500861
CYP1A2-inh 0.89
CYP1A2-sub 0.937
CYP2c19-inh 0.165
CYP2c19-sub 0.862
CYP2c9-inh 0.022
CYP2c9-sub 0.751
CYP2d6-inh 0.056
CYP2d6-sub 0.817
CYP3a4-inh 0.012
CYP3a4-sub 0.217
CL 10.821
T12 0.837
hERG 0.039
Ames 0.099
ROA 0.032
SkinSen 0.881
Carcinogencity 0.72
EI 0.994
Respiratory 0.022
NR-Aromatase 0.067
Antiviral No
Prediction 0.604737