Chemoinformaics analysis of 2,3-DIHYDRO-1-BENZOFURAN


Molecular Weight 120.151 nRot 0
Heavy Atom Molecular Weight 112.087 nRig 11
Exact Molecular Weight 120.058 nRing 2
Solubility: LogS -3.322 nHRing 1
Solubility: LogP 2.076 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 19.4963
nHD 0 BPOL 9.76166
QED 0.714
Synth 2.212
Natural Product Likeliness 1.014
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.143
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.539
MDCK 0.000025
BBB 0.396
PPB 0.874367
VDSS 0.984
FU 0.0671421
CYP1A2-inh 0.986
CYP1A2-sub 0.94
CYP2c19-inh 0.928
CYP2c19-sub 0.679
CYP2c9-inh 0.569
CYP2c9-sub 0.889
CYP2d6-inh 0.838
CYP2d6-sub 0.9
CYP3a4-inh 0.742
CYP3a4-sub 0.301
CL 10.065
T12 0.49
hERG 0.034
Ames 0.48
ROA 0.767
SkinSen 0.794
Carcinogencity 0.907
EI 0.971
Respiratory 0.828
NR-Aromatase 0.081
Antiviral No
Prediction 0.891946