4-(4-Boc-1-piperazinyl)-5-bromo-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	1072027-36-1	MDL No. :	MFCD18642459
Formula :	C15H20BrN5O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CLUNNCWOKMEGMR-UHFFFAOYSA-N
M.W :	382.26	Pubchem ID :	58497312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.79
TPSA :	74.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0618 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0807 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0374 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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