4-(Furan-2-yl)aniline

Introduction

CAS No. :	59147-02-3	MDL No. :	MFCD04039072
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSKZDXHSTLCYPB-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	4191105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.55
TPSA :	39.16 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.332 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.608 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0279 mg/ml ; 0.000175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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