(S)-2-Acetamido-3-(4-hydroxyphenyl)propanamide

Introduction

CAS No. :	1948-71-6	MDL No. :	MFCD00002391
Formula :	C11H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJNKBEQRBIJDNM-JTQLQIEISA-N
M.W :	222.24	Pubchem ID :	735956
Synonyms :		Chemical Name :	(S)-2-Acetamido-3-(4-hydroxyphenyl)propanamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.57
TPSA :	92.42 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	53.6 mg/ml ; 0.241 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	57.2 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.22 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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