1-(3-Amino-2-chloropyridin-4-yl)ethanone

Introduction

CAS No. :	342899-35-8	MDL No. :	MFCD03411638
Formula :	C7H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ILNWFHDCOPCVDZ-UHFFFAOYSA-N
M.W :	170.60	Pubchem ID :	2762470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.85
TPSA :	55.98 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.36 mg/ml ; 0.00797 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.21 mg/ml ; 0.00711 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.417 mg/ml ; 0.00244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P304+P340-P405-P280-P305+P351+P338	UN#:
Hazard Statements:	H319-H315-H302-H335	Packing Group:
GHS Pictogram:

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