Chemoinformaics analysis of Pyrrole-2-carboxaldehyde


Molecular Weight 95.101 nRot 1
Heavy Atom Molecular Weight 90.061 nRig 6
Exact Molecular Weight 95.0371 nRing 1
Solubility: LogS -0.903 nHRing 1
Solubility: LogP 0.921 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 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 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 13.586
nHD 1 BPOL 6.45403
QED 0.515
Synth 3.023
Natural Product Likeliness 0.175
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.284
MDCK 0.0000157
BBB 0.996
PPB 0.276475
VDSS 1.183
FU 0.79652
CYP1A2-inh 0.564
CYP1A2-sub 0.416
CYP2c19-inh 0.06
CYP2c19-sub 0.13
CYP2c9-inh 0.014
CYP2c9-sub 0.858
CYP2d6-inh 0.004
CYP2d6-sub 0.477
CYP3a4-inh 0.007
CYP3a4-sub 0.157
CL 8.065
T12 0.876
hERG 0.024
Ames 0.088
ROA 0.845
SkinSen 0.405
Carcinogencity 0.24
EI 0.994
Respiratory 0.982
NR-Aromatase 0.012
Antiviral No
Prediction 0.880075