Chemoinformaics analysis of DEACETYLMATRICARIN


Molecular Weight 262.305 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 16
Exact Molecular Weight 262.121 nRing 3
Solubility: LogS -2.916 nHRing 1
Solubility: LogP 0.853 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 40.2603
nHD 1 BPOL 21.5297
QED 0.747
Synth 4.481
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.704
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.645
HIA 0.015
CACO-2 -4.803
MDCK 0.0000094
BBB 0.758
PPB 0.732646
VDSS 0.783
FU 0.135845
CYP1A2-inh 0.053
CYP1A2-sub 0.916
CYP2c19-inh 0.023
CYP2c19-sub 0.897
CYP2c9-inh 0.014
CYP2c9-sub 0.886
CYP2d6-inh 0.005
CYP2d6-sub 0.232
CYP3a4-inh 0.04
CYP3a4-sub 0.369
CL 2.808
T12 0.191
hERG 0.023
Ames 0.176
ROA 0.413
SkinSen 0.188
Carcinogencity 0.102
EI 0.023
Respiratory 0.373
NR-Aromatase 0.906
Antiviral Yes
Prediction 0.660698