Chemoinformaics analysis of 4-Methyl-2,3-dihydrofuran


Molecular Weight 84.118 nRot 0
Heavy Atom Molecular Weight 76.054 nRig 5
Exact Molecular Weight 84.0575 nRing 1
Solubility: LogS 0.017 nHRing 1
Solubility: LogP 0.225 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 14.4863
nHD 0 BPOL 9.76166
QED 0.43
Synth 3.622
Natural Product Likeliness 1.072
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.039
HIA 0.003
CACO-2 -4.243
MDCK 0.0000262
BBB 0.978
PPB 0.225836
VDSS 1.537
FU 0.859524
CYP1A2-inh 0.835
CYP1A2-sub 0.72
CYP2c19-inh 0.319
CYP2c19-sub 0.822
CYP2c9-inh 0.036
CYP2c9-sub 0.432
CYP2d6-inh 0.2
CYP2d6-sub 0.65
CYP3a4-inh 0.044
CYP3a4-sub 0.354
CL 6.522
T12 0.8
hERG 0.032
Ames 0.573
ROA 0.024
SkinSen 0.753
Carcinogencity 0.941
EI 0.982
Respiratory 0.116
NR-Aromatase 0.004
Antiviral No
Prediction 0.956861