Chemoinformaics analysis of Delcorine


Molecular Weight 479.614 nRot 6
Heavy Atom Molecular Weight 438.286 nRig 28
Exact Molecular Weight 479.288 nRing 7
Solubility: LogS -3.833 nHRing 2
Solubility: LogP 1.762 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 77.4725
nHD 1 BPOL 53.2575
QED 0.611
Synth 7.808
Natural Product Likeliness 3.679
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.999
HIA 0.015
CACO-2 -5.415
MDCK 0.0000511
BBB 0.083
PPB 0.237935
VDSS 0.86
FU 0.522427
CYP1A2-inh 0.004
CYP1A2-sub 0.994
CYP2c19-inh 0.003
CYP2c19-sub 0.814
CYP2c9-inh 0.001
CYP2c9-sub 0.003
CYP2d6-inh 0.003
CYP2d6-sub 0.336
CYP3a4-inh 0.144
CYP3a4-sub 0.757
CL 8.204
T12 0.317
hERG 0.058
Ames 0.035
ROA 0.328
SkinSen 0.635
Carcinogencity 0.175
EI 0.011
Respiratory 0.991
NR-Aromatase 0.748
Antiviral Yes
Prediction 0.762558