Chemoinformaics analysis of 1,3-diaminopropane


Molecular Weight 74.127 nRot 2
Heavy Atom Molecular Weight 64.047 nRig 0
Exact Molecular Weight 74.0844 nRing 0
Solubility: LogS 1.111 nHRing 0
Solubility: LogP -1.372 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 2 APOL 13.8779
nHD 2 BPOL 8.89207
QED 0.455
Synth 2.323
Natural Product Likeliness 0.488
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.015
HIA 0.041
CACO-2 -6.249
MDCK 0.000832941
BBB 0.34
PPB 0.0985659
VDSS 1.187
FU 0.903332
CYP1A2-inh 0.026
CYP1A2-sub 0.097
CYP2c19-inh 0.019
CYP2c19-sub 0.189
CYP2c9-inh 0.003
CYP2c9-sub 0.177
CYP2d6-inh 0.003
CYP2d6-sub 0.893
CYP3a4-inh 0.003
CYP3a4-sub 0.178
CL 4.965
T12 0.524
hERG 0.037
Ames 0.084
ROA 0.635
SkinSen 0.857
Carcinogencity 0.129
EI 0.106
Respiratory 0.749
NR-Aromatase 0.008
Antiviral No
Prediction 0.964868