Chemoinformaics analysis of l-Cinnamoyl-3-acetyl-11-methoxy meliacarpinin


Molecular Weight 738.783 nRot 6
Heavy Atom Molecular Weight 692.415 nRig 44
Exact Molecular Weight 738.289 nRing 9
Solubility: LogS -5.334 nHRing 5
Solubility: LogP 3.568 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 99 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 53 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 107.03
nHD 2 BPOL 64.3755
QED 0.247
Synth 7.356
Natural Product Likeliness 3.05
NR-PPAR-gamma 0.695
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.999
Pgp-sub 0.99
HIA 0.035
CACO-2 -5.391
MDCK 0.000071
BBB 0.619
PPB 0.534294
VDSS 0.929
FU 0.222831
CYP1A2-inh 0.015
CYP1A2-sub 0.899
CYP2c19-inh 0.036
CYP2c19-sub 0.185
CYP2c9-inh 0.175
CYP2c9-sub 0.001
CYP2d6-inh 0.014
CYP2d6-sub 0.123
CYP3a4-inh 0.889
CYP3a4-sub 0.518
CL 1.906
T12 0.318
hERG 0.776
Ames 0.978
ROA 0.941
SkinSen 0.494
Carcinogencity 0.935
EI 0.009
Respiratory 0.982
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.884539