1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-y

Introduction

CAS No. :	1337532-29-2	MDL No. :	MFCD27997885
Formula :	C23H21FN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRWSIEBRGXYXAJ-UHFFFAOYSA-N
M.W :	416.45	Pubchem ID :	53469059
Synonyms :		Chemical Name :	1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.84
TPSA :	89.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0302 mg/ml ; 0.0000725 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.88
Solubility :	0.0551 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.22
Solubility :	0.0000252 mg/ml ; 0.0000000605 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.22

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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