Chemoinformaics analysis of 3-Acetyl-7-O-methylaromadendrin


Molecular Weight 344.319 nRot 3
Heavy Atom Molecular Weight 328.191 nRig 19
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -4.043 nHRing 1
Solubility: LogP 2.736 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 46.3427
nHD 2 BPOL 22.9953
QED 0.824
Synth 3.236
Natural Product Likeliness 1.98
NR-PPAR-gamma 0.396
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.571
Pgp-sub 0
HIA 0.014
CACO-2 -5.009
MDCK 0.0000221
BBB 0.069
PPB 0.942006
VDSS 0.677
FU 0.0614086
CYP1A2-inh 0.619
CYP1A2-sub 0.209
CYP2c19-inh 0.728
CYP2c19-sub 0.083
CYP2c9-inh 0.773
CYP2c9-sub 0.925
CYP2d6-inh 0.858
CYP2d6-sub 0.606
CYP3a4-inh 0.89
CYP3a4-sub 0.172
CL 1.891
T12 0.48
hERG 0.046
Ames 0.324
ROA 0.141
SkinSen 0.13
Carcinogencity 0.426
EI 0.564
Respiratory 0.046
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.864573