Chemoinformaics analysis of 3,4-Dihydro-1H-2-benzopyran-1-one


Molecular Weight 148.161 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 12
Exact Molecular Weight 148.052 nRing 2
Solubility: LogS -2.568 nHRing 1
Solubility: LogP 2.286 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 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 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 21.9683
nHD 0 BPOL 10.6297
QED 0.52
Synth 1.871
Natural Product Likeliness 0.142
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.415
MDCK 0.0000306
BBB 0.331
PPB 0.870678
VDSS 2.437
FU 0.101332
CYP1A2-inh 0.976
CYP1A2-sub 0.434
CYP2c19-inh 0.895
CYP2c19-sub 0.1
CYP2c9-inh 0.237
CYP2c9-sub 0.621
CYP2d6-inh 0.125
CYP2d6-sub 0.701
CYP3a4-inh 0.047
CYP3a4-sub 0.189
CL 12.056
T12 0.723
hERG 0.049
Ames 0.046
ROA 0.023
SkinSen 0.641
Carcinogencity 0.492
EI 0.991
Respiratory 0.043
NR-Aromatase 0.026
Antiviral No
Prediction 0.844412