(R)-N-(3-Aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl)-4-me

Introduction

CAS No. :	336113-53-2	MDL No. :	MFCD22628831
Formula :	C30H33ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJZRFPJCWMNVAV-HHHXNRCGSA-N
M.W :	517.06	Pubchem ID :	6851740
Synonyms :	SB-715992;CK0238273	Chemical Name :	(R)-N-(3-Aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl)-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	150.85
TPSA :	81.22 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	5.33
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	5.9
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000339 mg/ml ; 0.000000655 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.79
Solubility :	0.0000843 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.67
Solubility :	0.000000112 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.23

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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