1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)et

Introduction

CAS No. :	1337531-36-8	MDL No. :	MFCD25976926
Formula :	C24H20F3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIXVRXARNAVBTC-UHFFFAOYSA-N
M.W :	451.44	Pubchem ID :	53469448
Synonyms :		Chemical Name :	1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	123.12
TPSA :	77.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00316 mg/ml ; 0.000007 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00374 mg/ml ; 0.0000083 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000754 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

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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