(R)-6-(2-Fluorophenyl)-N-(3-(2-((2-methoxyethyl)amino)ethyl)phenyl)-5,6-dihydrobenzo[h]quinazolin-2-

Introduction

CAS No. :	1234356-69-4	MDL No. :	MFCD30532770
Formula :	C29H29FN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPJDVVCDVBFRMU-AREMUKBSSA-N
M.W :	468.57	Pubchem ID :	46834118
Synonyms :	ARQ-087	Chemical Name :	(R)-6-(2-Fluorophenyl)-N-(3-(2-((2-methoxyethyl)amino)ethyl)phenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.36
TPSA :	59.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.98
Log Po/w (XLOGP3) :	5.27
Log Po/w (WLOGP) :	5.91
Log Po/w (MLOGP) :	4.04
Log Po/w (SILICOS-IT) :	6.19
Consensus Log Po/w :	5.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000492 mg/ml ; 0.00000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000257 mg/ml ; 0.000000549 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.51
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.36

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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