3-(Pyridin-2-yl)aniline dihydrochloride

Introduction

CAS No. :	1170936-92-1	MDL No. :	MFCD08235170
Formula :	C11H12Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJNDCKBACHNFTA-UHFFFAOYSA-N
M.W :	243.13	Pubchem ID :	44119384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	68.01
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0189 mg/ml ; 0.0000776 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.05
Solubility :	0.0216 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0162 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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

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