Chemoinformaics analysis of THIOPHENE-2-CARBALDEHYDE


Molecular Weight 112.153 nRot 1
Heavy Atom Molecular Weight 108.121 nRig 6
Exact Molecular Weight 111.998 nRing 1
Solubility: LogS -1.317 nHRing 1
Solubility: LogP 1.198 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 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 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 2 APOL 14.7192
nHD 0 BPOL 7.34083
QED 0.504
Synth 2.482
Natural Product Likeliness -2.151
NR-PPAR-gamma 0.026
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.052
CACO-2 -4.156
MDCK 0.0000625
BBB 0.516
PPB 0.675158
VDSS 0.989
FU 0.298178
CYP1A2-inh 0.93
CYP1A2-sub 0.471
CYP2c19-inh 0.527
CYP2c19-sub 0.271
CYP2c9-inh 0.061
CYP2c9-sub 0.558
CYP2d6-inh 0.232
CYP2d6-sub 0.774
CYP3a4-inh 0.018
CYP3a4-sub 0.266
CL 5.945
T12 0.657
hERG 0.012
Ames 0.626
ROA 0.034
SkinSen 0.377
Carcinogencity 0.072
EI 0.996
Respiratory 0.978
NR-Aromatase 0.008
Antiviral No
Prediction 0.879075