Chemoinformaics analysis of Dihydroisocycloartomunin


Molecular Weight 450.487 nRot 4
Heavy Atom Molecular Weight 424.279 nRig 24
Exact Molecular Weight 450.168 nRing 4
Solubility: LogS -3.176 nHRing 2
Solubility: LogP 5.734 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 66.3706
nHD 3 BPOL 32.1594
QED 0.451
Synth 3.865
Natural Product Likeliness 2.33
NR-PPAR-gamma 0.914
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.654
Pgp-sub 0.988
HIA 0.281
CACO-2 -4.94
MDCK 0.00000938
BBB 0.001
PPB 0.800092
VDSS 0.812
FU 0.166483
CYP1A2-inh 0.258
CYP1A2-sub 0.752
CYP2c19-inh 0.896
CYP2c19-sub 0.066
CYP2c9-inh 0.892
CYP2c9-sub 0.935
CYP2d6-inh 0.484
CYP2d6-sub 0.26
CYP3a4-inh 0.215
CYP3a4-sub 0.157
CL 3.044
T12 0.27
hERG 0.004
Ames 0.663
ROA 0.645
SkinSen 0.455
Carcinogencity 0.04
EI 0.633
Respiratory 0.678
NR-Aromatase 0.958
Antiviral Yes
Prediction 0.780269