(4-((5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)met

Introduction

CAS No. :	1700693-08-8	MDL No. :	MFCD28975160
Formula :	C19H21ClN6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUEKBQXFNHWTQQ-UHFFFAOYSA-N
M.W :	416.86	Pubchem ID :	112499966
Synonyms :		Chemical Name :	(4-((5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.64
TPSA :	104.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0406 mg/ml ; 0.0000974 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0174 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000194 mg/ml ; 0.000000466 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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