Chemoinformaics analysis of [(E)-4-THIOPHEN-2-YLBUT-1-EN-3-YNYL] ACETATE


Molecular Weight 192.239 nRot 1
Heavy Atom Molecular Weight 184.175 nRig 11
Exact Molecular Weight 192.025 nRing 1
Solubility: LogS -2.422 nHRing 1
Solubility: LogP 2.879 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 26.5383
nHD 0 BPOL 13.0897
QED 0.573
Synth 1.624
Natural Product Likeliness -1.087
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.017
HIA 0.004
CACO-2 -4.614
MDCK 0.0000245
BBB 0.968
PPB 0.917491
VDSS 0.695
FU 0.0751289
CYP1A2-inh 0.981
CYP1A2-sub 0.95
CYP2c19-inh 0.404
CYP2c19-sub 0.724
CYP2c9-inh 0.095
CYP2c9-sub 0.67
CYP2d6-inh 0.76
CYP2d6-sub 0.924
CYP3a4-inh 0.318
CYP3a4-sub 0.434
CL 4.521
T12 0.403
hERG 0.071
Ames 0.886
ROA 0.487
SkinSen 0.351
Carcinogencity 0.816
EI 0.99
Respiratory 0.946
NR-Aromatase 0.01
Antiviral No
Prediction 0.868276