2-(((2-Hydroxynaphthalen-1-yl)methylene)amino)-N-(1-phenylethyl)benzamide

Introduction

CAS No. :	410536-97-9	MDL No. :	MFCD00810186
Formula :	C26H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXJFDYIHRJGPFS-UHFFFAOYSA-N
M.W :	394.47	Pubchem ID :	2827646
Synonyms :	Sir Two Inhibitor Naphthol	Chemical Name :	2-(((2-Hydroxynaphthalen-1-yl)methylene)amino)-N-(1-phenylethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.96
TPSA :	61.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	5.29
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	4.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000678 mg/ml ; 0.00000172 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.34
Solubility :	0.000182 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.99
Solubility :	0.000000406 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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