Chemoinformaics analysis of Sym-homospermidine


Molecular Weight 159.277 nRot 8
Heavy Atom Molecular Weight 138.109 nRig 0
Exact Molecular Weight 159.174 nRing 0
Solubility: LogS 0.878 nHRing 0
Solubility: LogP -0.682 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 30.6627
nHD 3 BPOL 20.4973
QED 0.439
Synth 2.063
Natural Product Likeliness 0.151
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.447
Pgp-sub 0.971
HIA 0.164
CACO-2 -6.258
MDCK 0.00000625
BBB 0.181
PPB 0.213556
VDSS 0.94
FU 0.925836
CYP1A2-inh 0.013
CYP1A2-sub 0.058
CYP2c19-inh 0.016
CYP2c19-sub 0.241
CYP2c9-inh 0.001
CYP2c9-sub 0.05
CYP2d6-inh 0.006
CYP2d6-sub 0.899
CYP3a4-inh 0.006
CYP3a4-sub 0.234
CL 6.521
T12 0.285
hERG 0.061
Ames 0.029
ROA 0.553
SkinSen 0.945
Carcinogencity 0.022
EI 0.073
Respiratory 0.819
NR-Aromatase 0.009
Antiviral No
Prediction 0.877139