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

Introduction

CAS No. :	692737-80-7	MDL No. :	MFCD16038905
Formula :	C24H27FN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRHDKBOBHHFLBW-UHFFFAOYSA-N
M.W :	482.51	Pubchem ID :	135431668
Synonyms :	TKI-258 lactate;CHIR-258 lactate	Chemical Name :	4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one 2-hydroxypropanoate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	139.75
TPSA :	151.57 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.31
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	1.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	2.19 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	12.3 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.000107 mg/ml ; 0.000000221 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

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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