(R)-2-Hydroxy-N-(4-nitrophenethyl)-2-phenylacetamide

Introduction

CAS No. :	521284-19-5	MDL No. :	MFCD22200231
Formula :	C16H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWGDTDSOHPHFAQ-OAHLLOKOSA-N
M.W :	300.31	Pubchem ID :	59678380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.3
TPSA :	95.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.219 mg/ml ; 0.00073 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0294 mg/ml ; 0.000098 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00814 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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