(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride

Introduction

CAS No. :	1596-64-1	MDL No. :	MFCD00078058
Formula :	C6H13Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRCAFNBBXRWXQA-XRIGFGBMSA-N
M.W :	214.09	Pubchem ID :	197743
Synonyms :	L-Histidinol (hydrochloride);(S)-Histidinol	Chemical Name :	(S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.97
TPSA :	74.93 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	6.32 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	6.18 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	15.8 mg/ml ; 0.0736 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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

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