IMPPAT Phytochemical information: 
Guanidine-3-propanol

Guanidine-3-propanol
Summary

SMILES: OCCC[NH+]=C(N)N
InChI: InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1
InChIKey: JDXXTKLHHZMVIO-UHFFFAOYSA-O
DeepSMILES: OCCC[NH+]=CN)N
Functional groups: CO; C[NH+]=C(N)N
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Guanidines
Synonymous chemical names:
pg 3
External chemical identifiers:
CID:CID_448503
Chemical structure download


Guanidine-3-propanol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 118.16
Log P RDKit -3.28
Topological polar surface area (Å2) RDKit 86.24
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


Guanidine-3-propanol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.18


Guanidine-3-propanol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.19
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Guanidine-3-propanol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000354280PRSS3936
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.