N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N'-propylsulfamide

Introduction

CAS No. :	441798-33-0	MDL No. :	MFCD17167076
Formula :	C19H20Br2N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGCMEBMXRHSZKX-UHFFFAOYSA-N
M.W :	588.27	Pubchem ID :	16004692
Synonyms :	ACT-064992;Actelion-1;brand name: Opsumit.	Chemical Name :	N-(5-(4-Bromophenyl)-6-(2-((5-bromo-2-pyrimidinyl)oxy)ethoxy)-4-pyrimidinyl)-N'-propylsulfamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.46
TPSA :	136.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	3.72
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00177 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000309 mg/ml ; 0.000000525 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.88
Solubility :	0.000000784 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.81

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

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