Chemoinformaics analysis of Chrysophanol-1-Mono-Beta-D-Glucoside


Molecular Weight 502.428 nRot 6
Heavy Atom Molecular Weight 480.252 nRig 26
Exact Molecular Weight 502.111 nRing 4
Solubility: LogS -3.563 nHRing 1
Solubility: LogP 1.476 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 12 No. of Arom Bond 12
nHA 11 APOL 64.3734
nHD 5 BPOL 30.7506
QED 0.218
Synth 3.987
Natural Product Likeliness 1.73
NR-PPAR-gamma 0.98
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.958
HIA 0.917
CACO-2 -6.335
MDCK 0.0000121
BBB 0.053
PPB 0.846601
VDSS 0.354
FU 0.0389878
CYP1A2-inh 0.045
CYP1A2-sub 0.026
CYP2c19-inh 0.026
CYP2c19-sub 0.047
CYP2c9-inh 0.01
CYP2c9-sub 0.187
CYP2d6-inh 0.023
CYP2d6-sub 0.128
CYP3a4-inh 0.051
CYP3a4-sub 0.084
CL 5.476
T12 0.7
hERG 0.027
Ames 0.912
ROA 0.056
SkinSen 0.207
Carcinogencity 0.395
EI 0.043
Respiratory 0.018
NR-Aromatase 0.039
Antiviral Yes
Prediction 0.843696