4-Chloro-N-(4-hydroxyphenethyl)benzamide

Introduction

CAS No. :	41859-57-8	MDL No. :	MFCD00218513
Formula :	C15H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZTLWJYCDAXUIBK-UHFFFAOYSA-N
M.W :	275.73	Pubchem ID :	198234
Synonyms :		Chemical Name :	4-Chloro-N-(4-hydroxyphenethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.77
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0391 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0197 mg/ml ; 0.0000714 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000475 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

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

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