(1H-Imidazol-4-yl)methanamine hydrochloride

Introduction

CAS No. :	66247-84-5	MDL No. :	MFCD13176517
Formula :	C4H8ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPLLIZRHKYQLDU-UHFFFAOYSA-N
M.W :	133.58	Pubchem ID :	45791344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.23
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	16.3 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	47.3 mg/ml ; 0.354 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	8.49 mg/ml ; 0.0635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine