(S)-4-(1-Amino-2-hydroxyethyl)phenol hydrochloride

Introduction

CAS No. :	763139-04-4	MDL No. :	MFCD18375671
Formula :	C20H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUEKJBCPERBCDN-DDWIOCJRSA-N
M.W :	189.64	Pubchem ID :	127264643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.07
TPSA :	66.48 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 :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.56 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.36 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	8.97 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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