Chemoinformaics analysis of CHRYSOPHANIC ACID-9-ANTHRONE


Molecular Weight 240.258 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 240.079 nRing 3
Solubility: LogS -3.443 nHRing 0
Solubility: LogP 4.284 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 35.4575
nHD 2 BPOL 12.9065
QED 0.528
Synth 2.368
Natural Product Likeliness 1.006
NR-PPAR-gamma 0.982
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.003
HIA 0.048
CACO-2 -4.988
MDCK 0.0000114
BBB 0.024
PPB 0.988262
VDSS 0.565
FU 0.0201619
CYP1A2-inh 0.988
CYP1A2-sub 0.692
CYP2c19-inh 0.392
CYP2c19-sub 0.065
CYP2c9-inh 0.683
CYP2c9-sub 0.82
CYP2d6-inh 0.746
CYP2d6-sub 0.57
CYP3a4-inh 0.179
CYP3a4-sub 0.119
CL 9.19
T12 0.771
hERG 0.017
Ames 0.761
ROA 0.555
SkinSen 0.954
Carcinogencity 0.716
EI 0.965
Respiratory 0.771
NR-Aromatase 0.044
Antiviral Yes
Prediction 0.660635