N-(4-Chlorophenyl)-3-hydroxy-2-naphthamide

Introduction

CAS No. :	92-78-4	MDL No. :	MFCD00021639
Formula :	C17H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OHAXNCGNVGGWSO-UHFFFAOYSA-N
M.W :	297.74	Pubchem ID :	66720
Synonyms :		Chemical Name :	N-(4-Chlorophenyl)-3-hydroxy-2-naphthamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.2
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) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	5.75
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.00063 mg/ml ; 0.00000212 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.55
Solubility :	0.0000832 mg/ml ; 0.000000279 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000711 mg/ml ; 0.000000239 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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