Chemoinformaics analysis of 2,3-diphenyl-1H-pyrrole


Molecular Weight 219.287 nRot 2
Heavy Atom Molecular Weight 206.183 nRig 23
Exact Molecular Weight 219.105 nRing 3
Solubility: LogS -3.743 nHRing 1
Solubility: LogP 1.686 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 1 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 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 17
nHA 0 APOL 36.4883
nHD 1 BPOL 13.6117
QED 0.435
Synth 3.573
Natural Product Likeliness 1.651
NR-PPAR-gamma 0.275
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.773
Pgp-sub 0.022
HIA 0.01
CACO-2 -5.223
MDCK 0.0000332
BBB 0.018
PPB 0.952081
VDSS 0.958
FU 0.0857972
CYP1A2-inh 0.596
CYP1A2-sub 0.748
CYP2c19-inh 0.08
CYP2c19-sub 0.062
CYP2c9-inh 0.78
CYP2c9-sub 0.638
CYP2d6-inh 0.224
CYP2d6-sub 0.159
CYP3a4-inh 0.194
CYP3a4-sub 0.175
CL 2.062
T12 0.866
hERG 0.001
Ames 0.934
ROA 0.602
SkinSen 0.475
Carcinogencity 0.785
EI 0.619
Respiratory 0.441
NR-Aromatase 0.167
Antiviral No
Prediction 0.715074