(S)-N-(1-Hydroxy-3-phenylpropan-2-yl)acetamide

Introduction

CAS No. :	52485-51-5	MDL No. :	MFCD11611631
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKDZNDUPIRUYLF-NSHDSACASA-N
M.W :	193.24	Pubchem ID :	11492087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.8
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	5.09 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	6.11 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.164 mg/ml ; 0.000849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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

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