4'-Methoxy-N,N-dimethyl-3'-(N-(3-((2-(3-methylbenzamido)ethyl)amino)phenyl)sulfamoyl)-[1,1'-biphenyl

Introduction

CAS No. :	1796565-52-0	MDL No. :	MFCD29924727
Formula :	C32H34N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHLMXWCISNJNDH-UHFFFAOYSA-N
M.W :	586.70	Pubchem ID :	91810287
Synonyms :	OX2R	Chemical Name :	4'-Methoxy-N,N-dimethyl-3'-(N-(3-((2-(3-methylbenzamido)ethyl)amino)phenyl)sulfamoyl)-[1,1'-biphenyl]-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.19
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	164.98
TPSA :	125.22 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.08
Solubility :	0.000489 mg/ml ; 0.000000834 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.18
Solubility :	0.0000385 mg/ml ; 0.0000000657 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.08
Solubility :	0.0000000049 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.19

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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