Chemoinformaics analysis of aloe emodin dianthrone


Molecular Weight 834.78 nRot 9
Heavy Atom Molecular Weight 792.444 nRig 44
Exact Molecular Weight 834.237 nRing 8
Solubility: LogS -5.675 nHRing 2
Solubility: LogP 1.489 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 102 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 60 No. of Aromatic Carbocycles 4
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 18 No. of Arom Bond 24
nHA 18 APOL 112.581
nHD 12 BPOL 50.8147
QED 0.086
Synth 5.219
Natural Product Likeliness 1.065
NR-PPAR-gamma 0.117
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.042
Pgp-sub 0.032
HIA 1
CACO-2 -6.541
MDCK 0.00000253
BBB 0.018
PPB 0.828661
VDSS 0.49
FU 0.196992
CYP1A2-inh 0.426
CYP1A2-sub 0.015
CYP2c19-inh 0.006
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.047
CYP2d6-inh 0.009
CYP2d6-sub 0.129
CYP3a4-inh 0.013
CYP3a4-sub 0.001
CL 1.053
T12 0.629
hERG 0.139
Ames 0.532
ROA 0.001
SkinSen 0.924
Carcinogencity 0.044
EI 0.037
Respiratory 0.006
NR-Aromatase 0.343
Antiviral Yes
Prediction 0.907348