2-Hydroxy-N,N,N-trimethylethanaminium 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate

Introduction

CAS No. :	856676-23-8	MDL No. :	MFCD18382233
Formula :	C22H28ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWAZHODZSADEHB-UHFFFAOYSA-M
M.W :	421.91	Pubchem ID :	11350701
Synonyms :	ABT-335	Chemical Name :	2-Hydroxy-N,N,N-trimethylethanaminium 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropanoate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.79
TPSA :	86.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.07
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.013 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.01
Solubility :	0.00409 mg/ml ; 0.0000097 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.0017 mg/ml ; 0.00000402 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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