N-((R)-1-(3-Amino-5-(trifluoromethyl)phenyl)ethyl)-7-methoxy-2-methyl-6-(((S)-tetrahydrofuran-3-yl)o

Introduction

CAS No. :	2230836-55-0	MDL No. :	MFCD32197204
Formula :	C23H25F3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVFDNRYZXDHTHT-PXAZEXFGSA-N
M.W :	462.46	Pubchem ID :	138911318
Synonyms :	SOS1-IN-2	Chemical Name :	N-((R)-1-(3-Amino-5-(trifluoromethyl)phenyl)ethyl)-7-methoxy-2-methyl-6-(((S)-tetrahydrofuran-3-yl)oxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.89
TPSA :	91.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00209 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000476 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.0000117 mg/ml ; 0.0000000253 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.09

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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