Chemoinformaics analysis of frangula-emodin-anthrone


Molecular Weight 256.257 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 16
Exact Molecular Weight 256.074 nRing 3
Solubility: LogS -3.369 nHRing 0
Solubility: LogP 3.718 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 12
nHA 4 APOL 36.2595
nHD 3 BPOL 12.9065
QED 0.466
Synth 2.567
Natural Product Likeliness 1.164
NR-PPAR-gamma 0.973
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0.006
HIA 0.113
CACO-2 -5.127
MDCK 0.00000567
BBB 0.012
PPB 0.972633
VDSS 0.534
FU 0.0351575
CYP1A2-inh 0.986
CYP1A2-sub 0.618
CYP2c19-inh 0.143
CYP2c19-sub 0.056
CYP2c9-inh 0.595
CYP2c9-sub 0.82
CYP2d6-inh 0.563
CYP2d6-sub 0.354
CYP3a4-inh 0.169
CYP3a4-sub 0.083
CL 11.092
T12 0.877
hERG 0.03
Ames 0.629
ROA 0.219
SkinSen 0.956
Carcinogencity 0.088
EI 0.952
Respiratory 0.611
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.705816