N-(4-((5-(3-Benzyl-5-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyl)oxy)phenyl)ace

Introduction

CAS No. :	1186649-91-1	MDL No. :	MFCD31746908
Formula :	C31H29N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRVXFGNCHKHBPA-UHFFFAOYSA-N
M.W :	523.58	Pubchem ID :	25246343
Synonyms :		Chemical Name :	N-(4-((5-(3-Benzyl-5-hydroxy-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyl)oxy)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	156.35
TPSA :	100.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.14
Solubility :	0.000378 mg/ml ; 0.000000722 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.92
Solubility :	0.0000637 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.83
Solubility :	0.0000000774 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.31

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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