4-Butoxy-N-(2,4-difluorophenyl)benzamide

Introduction

CAS No. :	433967-28-3	MDL No. :	MFCD03243692
Formula :	C17H17F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHCYOTLTLQTPSU-UHFFFAOYSA-N
M.W :	305.32	Pubchem ID :	2296132
Synonyms :		Chemical Name :	4-Butoxy-N-(2,4-difluorophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.49
TPSA :	38.33 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	4.59
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.015 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.69
Solubility :	0.00618 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.0000482 mg/ml ; 0.000000158 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine