(S)-2-((S)-2-Amino-3-(1H-imidazol-4-yl)propanamido)-3-(4-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	35979-00-1	MDL No. :	MFCD00037859
Formula :	C15H18N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTOOKGDPMXSJSY-STQMWFEESA-N
M.W :	318.33	Pubchem ID :	515713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	81.58
TPSA :	141.33 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-3.5
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	-0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.57
Solubility :	1170.0 mg/ml ; 3.68 mol/l
Class :	Highly soluble
Log S (Ali) :	1.11
Solubility :	4130.0 mg/ml ; 13.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.265 mg/ml ; 0.000832 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P271-P280-P281-P302+P352-P304+P340-P308+P313-P312-P322-P363-P405-P501	UN#:	2811
Hazard Statements:	H312+H332-H360	Packing Group:	Ⅲ
GHS Pictogram:

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