N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide

Introduction

CAS No. :	136450-06-1	MDL No. :	MFCD09835307
Formula :	C25H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTUBQTVFDLDHRH-UHFFFAOYSA-N
M.W :	403.47	Pubchem ID :	60836
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.27
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	5.28
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	5.27
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00143 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.62
Solubility :	0.0000971 mg/ml ; 0.000000241 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.00000136 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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