Chemoinformaics analysis of (1S)-deacetylisoipecoside


Molecular Weight 524.543 nRot 7
Heavy Atom Molecular Weight 490.271 nRig 25
Exact Molecular Weight 524.213 nRing 4
Solubility: LogS -1.589 nHRing 3
Solubility: LogP -0.772 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 11 APOL 74.343
nHD 7 BPOL 41.921
QED 0.136
Synth 4.961
Natural Product Likeliness 2.486
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.995
HIA 0.974
CACO-2 -6.184
MDCK 0.000056
BBB 0.208
PPB 0.455354
VDSS 0.869
FU 0.528866
CYP1A2-inh 0.031
CYP1A2-sub 0.093
CYP2c19-inh 0.022
CYP2c19-sub 0.074
CYP2c9-inh 0.003
CYP2c9-sub 0.191
CYP2d6-inh 0.019
CYP2d6-sub 0.199
CYP3a4-inh 0.034
CYP3a4-sub 0.204
CL 1.85
T12 0.867
hERG 0.147
Ames 0.778
ROA 0.294
SkinSen 0.342
Carcinogencity 0.806
EI 0.01
Respiratory 0.919
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.783488