(R)-6,7-Dimethoxy-2-methyl-N-(1-(4-(2-((methylamino)methyl)phenyl)thiophen-2-yl)ethyl)quinazolin-4-a

Introduction

CAS No. :	2244904-70-7	MDL No. :	MFCD31813755
Formula :	C25H28N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEGLOYDTDILXDA-OAHLLOKOSA-N
M.W :	448.58	Pubchem ID :	137322663
Synonyms :		Chemical Name :	(R)-6,7-Dimethoxy-2-methyl-N-(1-(4-(2-((methylamino)methyl)phenyl)thiophen-2-yl)ethyl)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	131.98
TPSA :	96.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	6.16
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.0011 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.000121 mg/ml ; 0.000000269 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.48
Solubility :	0.000000148 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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