Chemoinformaics analysis of acacetin-7-O- -L-rhamnopyranosyl-(1 6)- -Dglucopyranoside


Molecular Weight 578.523 nRot 8
Heavy Atom Molecular Weight 548.283 nRig 29
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -3.786 nHRing 3
Solubility: LogP 0.353 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 7 BPOL 41.3802
QED 0.167
Synth 4.577
Natural Product Likeliness 2.036
NR-PPAR-gamma 0.937
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.991
HIA 0.952
CACO-2 -6.129
MDCK 0.000034
BBB 0.196
PPB 0.724897
VDSS 0.584
FU 0.134515
CYP1A2-inh 0.022
CYP1A2-sub 0.123
CYP2c19-inh 0.014
CYP2c19-sub 0.088
CYP2c9-inh 0.004
CYP2c9-sub 0.179
CYP2d6-inh 0.01
CYP2d6-sub 0.219
CYP3a4-inh 0.031
CYP3a4-sub 0.04
CL 1.66
T12 0.202
hERG 0.164
Ames 0.623
ROA 0.033
SkinSen 0.046
Carcinogencity 0.842
EI 0.009
Respiratory 0.017
NR-Aromatase 0.948
Antiviral Yes
Prediction 0.886367