Chemoinformaics analysis of Ailanthone


Molecular Weight 376.405 nRot 0
Heavy Atom Molecular Weight 352.213 nRig 27
Exact Molecular Weight 376.152 nRing 5
Solubility: LogS -4.126 nHRing 2
Solubility: LogP 1.186 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 55.017
nHD 3 BPOL 29.285
QED 0.357
Synth 6.613
Natural Product Likeliness 3.323
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.898
HIA 0.01
CACO-2 -5.5
MDCK 0.0000674
BBB 0.837
PPB 0.522633
VDSS 0.694
FU 0.649478
CYP1A2-inh 0.01
CYP1A2-sub 0.882
CYP2c19-inh 0.02
CYP2c19-sub 0.284
CYP2c9-inh 0.007
CYP2c9-sub 0.026
CYP2d6-inh 0.005
CYP2d6-sub 0.125
CYP3a4-inh 0.106
CYP3a4-sub 0.219
CL 3.111
T12 0.141
hERG 0.02
Ames 0.021
ROA 0.857
SkinSen 0.228
Carcinogencity 0.838
EI 0.033
Respiratory 0.985
NR-Aromatase 0.732
Antiviral Yes
Prediction 0.59425