Chemoinformaics analysis of 2,3-Dihydro-2-methylbenzofuran


Molecular Weight 134.178 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 10
Exact Molecular Weight 134.073 nRing 2
Solubility: LogS -3.188 nHRing 1
Solubility: LogP 2.896 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 22.4999
nHD 0 BPOL 11.7681
QED 0.527
Synth 2.23
Natural Product Likeliness 0.197
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0
HIA 0.004
CACO-2 -4.368
MDCK 0.0000306
BBB 0.638
PPB 0.917173
VDSS 1.378
FU 0.0770926
CYP1A2-inh 0.938
CYP1A2-sub 0.676
CYP2c19-inh 0.72
CYP2c19-sub 0.398
CYP2c9-inh 0.08
CYP2c9-sub 0.472
CYP2d6-inh 0.371
CYP2d6-sub 0.877
CYP3a4-inh 0.036
CYP3a4-sub 0.343
CL 12.247
T12 0.565
hERG 0.02
Ames 0.535
ROA 0.027
SkinSen 0.349
Carcinogencity 0.878
EI 0.963
Respiratory 0.041
NR-Aromatase 0.031
Antiviral No
Prediction 0.895163