1-(3-Amino-4-chlorophenyl)ethan-1-one

Introduction

CAS No. :	79406-57-8	MDL No. :	MFCD00122619
Formula :	C8H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CELXPDXOZXEXJX-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	2778325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.05
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.566 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.523 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.176 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

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

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