4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one

Introduction

CAS No. :	405169-16-6	MDL No. :	MFCD10565680
Formula :	C21H21FN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIQCTGMSNWUMAF-UHFFFAOYSA-N
M.W :	392.43	Pubchem ID :	135398510
Synonyms :	CHIR-258;TKI258	Chemical Name :	4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	120.28
TPSA :	94.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.086 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.23
Solubility :	0.232 mg/ml ; 0.000592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000866 mg/ml ; 0.000000221 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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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