2-((2-Methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4

Introduction

CAS No. :	1234480-46-6	MDL No. :	MFCD30742941
Formula :	C24H27N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGLHCXISMKHLIK-UHFFFAOYSA-N
M.W :	445.52	Pubchem ID :	53322923
Synonyms :	ACK1-B19	Chemical Name :	2-((2-Methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-11-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	138.03
TPSA :	91.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.0101 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0145 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000563 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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