4,5,13-Trimethyl-2-((1-(piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5,13-dihydro-6H-naphtho[2,3-e]pyrimid

Introduction

CAS No. :	1613724-42-7	MDL No. :	MFCD28167816
Formula :	C26H28N8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHSDJDLAKKAWCI-UHFFFAOYSA-N
M.W :	468.55	Pubchem ID :	78357766
Synonyms :		Chemical Name :	4,5,13-Trimethyl-2-((1-(piperidin-4-yl)-1H-pyrazol-4-yl)amino)-5,13-dihydro-6H-naphtho[2,3-e]pyrimido[5,4-b][1,4]diazepin-6-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	143.53
TPSA :	94.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.0041 mg/ml ; 0.00000875 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00681 mg/ml ; 0.0000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.42
Solubility :	0.0000177 mg/ml ; 0.0000000377 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

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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