(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzene

Introduction

CAS No. :	1188890-41-6	MDL No. :	MFCD03788201
Formula :	C26H32ClN2O8PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNKJTPOXLIILMB-IPZCTEOASA-N
M.W :	599.03	Pubchem ID :	16760530
Synonyms :		Chemical Name :	(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	152.09
TPSA :	166.03 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.326 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.384 mg/ml ; 0.00064 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.0000046 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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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