Chemoinformaics analysis of (1R)-deacetylipecoside


Molecular Weight 524.543 nRot 7
Heavy Atom Molecular Weight 490.271 nRig 25
Exact Molecular Weight 524.213 nRing 4
Solubility: LogS -1.877 nHRing 3
Solubility: LogP -0.891 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 0.005
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.989
HIA 0.954
CACO-2 -6.266
MDCK 0.0000435
BBB 0.161
PPB 0.450339
VDSS 0.852
FU 0.595402
CYP1A2-inh 0.032
CYP1A2-sub 0.087
CYP2c19-inh 0.023
CYP2c19-sub 0.065
CYP2c9-inh 0.004
CYP2c9-sub 0.174
CYP2d6-inh 0.024
CYP2d6-sub 0.2
CYP3a4-inh 0.035
CYP3a4-sub 0.194
CL 1.734
T12 0.873
hERG 0.162
Ames 0.631
ROA 0.18
SkinSen 0.281
Carcinogencity 0.195
EI 0.011
Respiratory 0.855
NR-Aromatase 0.056
Antiviral Yes
Prediction 0.783488