1-(3-Aminophenyl)ethanone

Introduction

CAS No. :	99-03-6	MDL No. :	MFCD00007796
Formula :	C8H9NO	Boiling Point :	-
Linear Structure Formula :	CH3C(O)C6H4NH2	InChI Key :	CKQHAYFOPRIUOM-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	7417
Synonyms :	3'-Aminoacetophenone	Chemical Name :	1-(3-Aminophenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.04
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.56 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	6.51 mg/ml ; 0.0482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.615 mg/ml ; 0.00455 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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