Methyl 4-((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl)carbamoyl)benzoate

Introduction

CAS No. :	947620-48-6	MDL No. :	MFCD28502071
Formula :	C26H24N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBTFKAOFCSOZMB-UHFFFAOYSA-N
M.W :	472.49	Pubchem ID :	24864553
Synonyms :	RVT-501;E6005	Chemical Name :	Methyl 4-((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl)carbamoyl)benzoate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.76
TPSA :	111.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00263 mg/ml ; 0.00000556 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000296 mg/ml ; 0.000000627 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.99
Solubility :	0.000000488 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.21

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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