Chemoinformaics analysis of  Destigloylanopterine


Molecular Weight 459.583 nRot 2
Heavy Atom Molecular Weight 422.287 nRig 27
Exact Molecular Weight 459.262 nRing 6
Solubility: LogS -2.926 nHRing 1
Solubility: LogP 1.096 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 5
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 74.0033
nHD 4 BPOL 41.4327
QED 0.277
Synth 7.708
Natural Product Likeliness 3.518
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.379
HIA 0.956
CACO-2 -5.668
MDCK 0.000188725
BBB 0.363
PPB 0.320336
VDSS 0.923
FU 0.541907
CYP1A2-inh 0.009
CYP1A2-sub 0.284
CYP2c19-inh 0.01
CYP2c19-sub 0.877
CYP2c9-inh 0.008
CYP2c9-sub 0.063
CYP2d6-inh 0.049
CYP2d6-sub 0.278
CYP3a4-inh 0.184
CYP3a4-sub 0.541
CL 3.836
T12 0.06
hERG 0.025
Ames 0.015
ROA 0.99
SkinSen 0.036
Carcinogencity 0.117
EI 0.005
Respiratory 0.955
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.816101