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

Introduction

CAS No. :	139298-40-1	MDL No. :	MFCD00236424
Formula :	C26H29ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLLQTDSSHZREGW-AATRIKPKSA-N
M.W :	501.04	Pubchem ID :	5312122
Synonyms :		Chemical Name :	N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.82
TPSA :	78.46 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00174 mg/ml ; 0.00000347 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000647 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.12
Solubility :	0.00000384 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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