Chemoinformaics analysis of (2E,4E)-1-(Pyrrolidin-1-yl)deca-2,4-dien-1-one


Molecular Weight 221.344 nRot 6
Heavy Atom Molecular Weight 198.16 nRig 8
Exact Molecular Weight 221.178 nRing 1
Solubility: LogS -2.65 nHRing 1
Solubility: LogP 3.13 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.6182
nHD 0 BPOL 25.6518
QED 0.498
Synth 2.519
Natural Product Likeliness 0.656
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.243
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.586
MDCK 0.0000207
BBB 0.985
PPB 0.893485
VDSS 0.832
FU 0.127092
CYP1A2-inh 0.266
CYP1A2-sub 0.767
CYP2c19-inh 0.333
CYP2c19-sub 0.785
CYP2c9-inh 0.249
CYP2c9-sub 0.485
CYP2d6-inh 0.06
CYP2d6-sub 0.488
CYP3a4-inh 0.452
CYP3a4-sub 0.282
CL 7.145
T12 0.482
hERG 0.09
Ames 0.009
ROA 0.562
SkinSen 0.978
Carcinogencity 0.558
EI 0.685
Respiratory 0.916
NR-Aromatase 0.15
Antiviral Yes
Prediction 0.756846