Chemoinformaics analysis of 1H-Pyrrole, 1-pentyl-


Molecular Weight 137.226 nRot 4
Heavy Atom Molecular Weight 122.106 nRig 5
Exact Molecular Weight 137.12 nRing 1
Solubility: LogS -2.901 nHRing 1
Solubility: LogP 3.241 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 26.1319
nHD 0 BPOL 16.7581
QED 0.562
Synth 2.046
Natural Product Likeliness -0.906
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.398
HIA 0.005
CACO-2 -4.15
MDCK 0.000032
BBB 0.833
PPB 0.414934
VDSS 2.57
FU 0.532515
CYP1A2-inh 0.99
CYP1A2-sub 0.636
CYP2c19-inh 0.947
CYP2c19-sub 0.07
CYP2c9-inh 0.589
CYP2c9-sub 0.088
CYP2d6-inh 0.847
CYP2d6-sub 0.083
CYP3a4-inh 0.477
CYP3a4-sub 0.233
CL 11.432
T12 0.774
hERG 0.059
Ames 0.455
ROA 0.387
SkinSen 0.846
Carcinogencity 0.363
EI 0.973
Respiratory 0.154
NR-Aromatase 0.186
Antiviral No
Prediction 0.936259