Chemoinformaics analysis of 2-Furoic acid, (3-cyanopropyl)dimethylsilyl ester


Molecular Weight 237.331 nRot 5
Heavy Atom Molecular Weight 222.211 nRig 7
Exact Molecular Weight 237.082 nRing 1
Solubility: LogS -3.606 nHRing 1
Solubility: LogP 2.291 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 4 APOL 37.4079
nHD 0 BPOL 35.3981
QED 0.583
Synth 2.967
Natural Product Likeliness -0.758
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.05
Pgp-sub 0.004
HIA 0.279
CACO-2 -4.664
MDCK 0.0000906
BBB 0.06
PPB 0.992262
VDSS 2.354
FU 0.00884578
CYP1A2-inh 0.751
CYP1A2-sub 0.667
CYP2c19-inh 0.05
CYP2c19-sub 0.051
CYP2c9-inh 0.179
CYP2c9-sub 0.609
CYP2d6-inh 0.01
CYP2d6-sub 0.066
CYP3a4-inh 0.022
CYP3a4-sub 0.099
CL 6.255
T12 0.909
hERG 0.009
Ames 0.031
ROA 0.716
SkinSen 0.121
Carcinogencity 0.768
EI 0.988
Respiratory 0.971
NR-Aromatase 0.024
Antiviral No
Prediction 0.641365