Chemoinformaics analysis of 1-Deoxy-3-methacrylyl-11-methoxy meliacarpinin


Molecular Weight 606.712 nRot 4
Heavy Atom Molecular Weight 564.376 nRig 37
Exact Molecular Weight 606.283 nRing 7
Solubility: LogS -4.587 nHRing 3
Solubility: LogP 3.533 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 86 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 93.6733
nHD 2 BPOL 52.5507
QED 0.374
Synth 5.448
Natural Product Likeliness 3.003
NR-PPAR-gamma 0.948
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.996
HIA 0.13
CACO-2 -5.182
MDCK 0.0000602
BBB 0.791
PPB 0.979457
VDSS 2.643
FU 0.0441417
CYP1A2-inh 0.006
CYP1A2-sub 0.134
CYP2c19-inh 0.034
CYP2c19-sub 0.379
CYP2c9-inh 0.222
CYP2c9-sub 0.068
CYP2d6-inh 0.009
CYP2d6-sub 0.141
CYP3a4-inh 0.315
CYP3a4-sub 0.773
CL 14.145
T12 0.025
hERG 0.084
Ames 0.015
ROA 0.984
SkinSen 0.018
Carcinogencity 0.055
EI 0.006
Respiratory 0.963
NR-Aromatase 0.779
Antiviral Yes
Prediction 0.922112