(S)-2-(1-(4-Amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3

Introduction

CAS No. :	1532533-67-7	MDL No. :	MFCD28386165
Formula :	C31H24F3N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUVCFHHAEHNCFT-INIZCTEOSA-N
M.W :	571.55	Pubchem ID :	72950888
Synonyms :	TGR-1202;RP-5264	Chemical Name :	(S)-2-(1-(4-Amino-3-(3-fluoro-4-isopropoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	31
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.18
TPSA :	109.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.64
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	7.93
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	6.67
Consensus Log Po/w :	5.89

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.21
Solubility :	0.0000355 mg/ml ; 0.0000000621 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.89
Solubility :	0.00000734 mg/ml ; 0.0000000128 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.32
Solubility :	0.0000000027 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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