5-Bromo-2-chloro-N-cyclopentylpyrimidin-4-amine

Introduction

CAS No. :	733039-20-8	MDL No. :	MFCD13181206
Formula :	C9H11BrClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIVUXBABVYOIOT-UHFFFAOYSA-N
M.W :	276.56	Pubchem ID :	44248247
Synonyms :		Chemical Name :	5-Bromo-2-chloro-N-cyclopentylpyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.16
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0343 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0336 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.013 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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