1-(2-Aminophenyl)ethanone

Introduction

CAS No. :	551-93-9	MDL No. :	MFCD00007717
Formula :	C8H9NO	Boiling Point :	-
Linear Structure Formula :	CH3C(O)C6H4(NH2)	InChI Key :	GTDQGKWDWVUKTI-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	11086
Synonyms :		Chemical Name :	1-(2-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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.12 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	0.962 mg/ml ; 0.00712 mol/l
Class :	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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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