N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinaz

Introduction

CAS No. :	802539-81-7	MDL No. :	MFCD17169990
Formula :	C25H32N8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXZMYLDMFYNEIM-UHFFFAOYSA-N
M.W :	460.57	Pubchem ID :	16718576
Synonyms :	PHA-848125	Chemical Name :	N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.63
TPSA :	91.21 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 :	Yes
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0146 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0195 mg/ml ; 0.0000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.87
Solubility :	0.0000616 mg/ml ; 0.000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

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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