Chemoinformaics analysis of 2-Phenylbenzimidazole


Molecular Weight 194.237 nRot 1
Heavy Atom Molecular Weight 184.157 nRig 16
Exact Molecular Weight 194.084 nRing 3
Solubility: LogS -4.314 nHRing 1
Solubility: LogP 3.339 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 15
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 1 APOL 30.5779
nHD 1 BPOL 11.7421
QED 0.633
Synth 1.532
Natural Product Likeliness -1.057
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.055
HIA 0.004
CACO-2 -4.71
MDCK 0.0000286
BBB 0.868
PPB 0.975286
VDSS 1.08
FU 0.0277214
CYP1A2-inh 0.997
CYP1A2-sub 0.603
CYP2c19-inh 0.885
CYP2c19-sub 0.065
CYP2c9-inh 0.486
CYP2c9-sub 0.357
CYP2d6-inh 0.266
CYP2d6-sub 0.167
CYP3a4-inh 0.092
CYP3a4-sub 0.249
CL 6.113
T12 0.719
hERG 0.042
Ames 0.821
ROA 0.103
SkinSen 0.096
Carcinogencity 0.669
EI 0.983
Respiratory 0.881
NR-Aromatase 0.235
Antiviral No
Prediction 0.601513