Chemoinformaics analysis of Aminobutylhomospermidine


Molecular Weight 230.4 nRot 13
Heavy Atom Molecular Weight 200.16 nRig 0
Exact Molecular Weight 230.247 nRing 0
Solubility: LogS 0.601 nHRing 0
Solubility: LogP -0.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 4 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 4 APOL 44.4438
nHD 4 BPOL 30.0962
QED 0.346
Synth 2.024
Natural Product Likeliness 0.104
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.45
Pgp-sub 0.997
HIA 0.448
CACO-2 -6.21
MDCK 0.00000268
BBB 0.08
PPB 0.344383
VDSS 0.696
FU 0.895802
CYP1A2-inh 0.006
CYP1A2-sub 0.033
CYP2c19-inh 0.011
CYP2c19-sub 0.258
CYP2c9-inh 0
CYP2c9-sub 0.021
CYP2d6-inh 0.003
CYP2d6-sub 0.906
CYP3a4-inh 0.005
CYP3a4-sub 0.277
CL 6.574
T12 0.19
hERG 0.086
Ames 0.027
ROA 0.355
SkinSen 0.961
Carcinogencity 0.008
EI 0.064
Respiratory 0.763
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.724391