3-(4-Morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile

Introduction

CAS No. :	1527473-33-1	MDL No. :	MFCD28347838
Formula :	C17H15N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BHTWDJBVZQBRKP-UHFFFAOYSA-N
M.W :	305.33	Pubchem ID :	72706840
Synonyms :		Chemical Name :	3-(4-Morpholino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.77
TPSA :	77.83 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.121 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.135 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00148 mg/ml ; 0.00000485 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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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