Chemoinformaics analysis of exiguaflavanone B


Molecular Weight 438.52 nRot 7
Heavy Atom Molecular Weight 408.28 nRig 20
Exact Molecular Weight 438.204 nRing 3
Solubility: LogS -3.607 nHRing 1
Solubility: LogP 6.069 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 68.2358
nHD 3 BPOL 34.4362
QED 0.486
Synth 3.955
Natural Product Likeliness 2.309
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.236
Pgp-sub 0.003
HIA 0.037
CACO-2 -4.762
MDCK 0.0000134
BBB 0.008
PPB 0.985095
VDSS 0.493
FU 0.0141334
CYP1A2-inh 0.353
CYP1A2-sub 0.936
CYP2c19-inh 0.901
CYP2c19-sub 0.43
CYP2c9-inh 0.903
CYP2c9-sub 0.965
CYP2d6-inh 0.851
CYP2d6-sub 0.675
CYP3a4-inh 0.492
CYP3a4-sub 0.356
CL 11.197
T12 0.137
hERG 0.031
Ames 0.026
ROA 0.74
SkinSen 0.849
Carcinogencity 0.314
EI 0.863
Respiratory 0.899
NR-Aromatase 0.767
Antiviral Yes
Prediction 0.800966