11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Introduction

CAS No. :	129618-40-2	MDL No. :	MFCD00866928
Formula :	C15H14N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQDJXKOVJZTUJA-UHFFFAOYSA-N
M.W :	266.30	Pubchem ID :	4463
Synonyms :	BI-RG 587;NVP;Brand name: Viramune Viramune XR.;HSDB 7164;BIRG 0587;NSC 641530	Chemical Name :	11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.2
TPSA :	63.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.162 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.32 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.0047 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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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