4-Chloro-6-(pyrrolidin-1-yl)pyrimidin-5-amine

Introduction

CAS No. :	626217-76-3	MDL No. :	MFCD04035510
Formula :	C8H11ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGBSHFZMWYKLPY-UHFFFAOYSA-N
M.W :	198.65	Pubchem ID :	1085196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.09
TPSA :	55.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.12 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.28 mg/ml ; 0.00644 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.867 mg/ml ; 0.00437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine