Chemoinformaics analysis of 2-PHENYLCHROMENYLIUM


Molecular Weight 207.252 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 22
Exact Molecular Weight 207.08 nRing 3
Solubility: LogS -5.599 nHRing 1
Solubility: LogP 3.331 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 1 No. of Arom Bond 17
nHA 0 APOL 33.1867
nHD 0 BPOL 12.7713
QED 0.73
Synth 2.246
Natural Product Likeliness 0.09
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.722
MDCK 0.0000578
BBB 0.575
PPB 0.970931
VDSS 0.843
FU 0.0161748
CYP1A2-inh 0.976
CYP1A2-sub 0.678
CYP2c19-inh 0.898
CYP2c19-sub 0.239
CYP2c9-inh 0.685
CYP2c9-sub 0.933
CYP2d6-inh 0.955
CYP2d6-sub 0.954
CYP3a4-inh 0.958
CYP3a4-sub 0.27
CL 9.583
T12 0.186
hERG 0.188
Ames 0.936
ROA 0.042
SkinSen 0.683
Carcinogencity 0.958
EI 0.729
Respiratory 0.857
NR-Aromatase 0.292
Antiviral No
Prediction 0.604168