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

Introduction

CAS No. :	1345098-78-3	MDL No. :	MFCD30738049
Formula :	C23H24N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGLKBEPKKDHHKY-UHFFFAOYSA-N
M.W :	416.48	Pubchem ID :	57340666
Synonyms :		Chemical Name :	2-((4-(4-Hydroxypiperidin-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 :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.26
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.89
TPSA :	99.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0101 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.0075 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.55
Solubility :	0.000118 mg/ml ; 0.000000284 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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