(S)-2-Acetamido-2-phenylacetic acid

Introduction

CAS No. :	42429-20-9	MDL No. :	MFCD20638234
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKDFZMMOLPIWQQ-VIFPVBQESA-N
M.W :	193.20	Pubchem ID :	726854
Synonyms :		Chemical Name :	(S)-2-Acetamido-2-phenylacetic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.6
TPSA :	66.4 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.7 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.01 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.19 mg/ml ; 0.00617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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