Chemoinformaics analysis of 3-Phenyl-1-(pyrrol-1-yl)propan-1-one


Molecular Weight 199.253 nRot 3
Heavy Atom Molecular Weight 186.149 nRig 12
Exact Molecular Weight 199.1 nRing 2
Solubility: LogS -2.272 nHRing 1
Solubility: LogP 2.758 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 11
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 32.2803
nHD 0 BPOL 15.6197
QED 0.745
Synth 1.967
Natural Product Likeliness -0.193
NR-PPAR-gamma 0.035
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.143
HIA 0.016
CACO-2 -4.392
MDCK 0.0000383
BBB 0.989
PPB 0.899892
VDSS 1.358
FU 0.101305
CYP1A2-inh 0.975
CYP1A2-sub 0.529
CYP2c19-inh 0.943
CYP2c19-sub 0.076
CYP2c9-inh 0.471
CYP2c9-sub 0.059
CYP2d6-inh 0.657
CYP2d6-sub 0.064
CYP3a4-inh 0.197
CYP3a4-sub 0.379
CL 9.122
T12 0.84
hERG 0.027
Ames 0.009
ROA 0.021
SkinSen 0.908
Carcinogencity 0.27
EI 0.59
Respiratory 0.014
NR-Aromatase 0.245
Antiviral Yes
Prediction 0.635839