4-Chloropyrimidin-5-amine

Introduction

CAS No. :	54660-78-5	MDL No. :	MFCD06412561
Formula :	C4H4ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHGMCUVJFRBVBH-UHFFFAOYSA-N
M.W :	129.55	Pubchem ID :	13404541
Synonyms :		Chemical Name :	4-Chloropyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.45
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	4.09 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	9.45 mg/ml ; 0.0729 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	1.74 mg/ml ; 0.0135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
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