Chemoinformaics analysis of 2-TERT-BUTYL-4-METHYLFURAN


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 5
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -3.663 nHRing 1
Solubility: LogP 3.718 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 25.1671
nHD 0 BPOL 15.7809
QED 0.537
Synth 2.905
Natural Product Likeliness 0.344
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.232
Pgp-sub 0.007
HIA 0.017
CACO-2 -4.572
MDCK 0.0000195
BBB 0.274
PPB 0.942114
VDSS 2.758
FU 0.141447
CYP1A2-inh 0.822
CYP1A2-sub 0.935
CYP2c19-inh 0.78
CYP2c19-sub 0.817
CYP2c9-inh 0.347
CYP2c9-sub 0.688
CYP2d6-inh 0.258
CYP2d6-sub 0.885
CYP3a4-inh 0.062
CYP3a4-sub 0.5
CL 11.319
T12 0.573
hERG 0.012
Ames 0.004
ROA 0.181
SkinSen 0.093
Carcinogencity 0.198
EI 0.988
Respiratory 0.437
NR-Aromatase 0.005
Antiviral No
Prediction 0.930834