3-(Pyridin-3-yl)benzenamine

Introduction

CAS No. :	57976-57-5	MDL No. :	MFCD07368549
Formula :	C11H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YTJQJGKMRLQBJP-UHFFFAOYSA-N
M.W :	170.21	Pubchem ID :	459521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.08
TPSA :	38.91 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.384 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.988 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0113 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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