4-(Pyridin-4-ylmethyl)aniline

Introduction

CAS No. :	27692-74-6	MDL No. :	MFCD00053060
Formula :	C12H12N2	Boiling Point :	-
Linear Structure Formula :	(C5H4N)CH2(C6H4NH2)	InChI Key :	WZXYYQHVDJMIFF-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	307158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.09
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.194 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.274 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00476 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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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