2-(2-(tert-Butyl)phenoxy)pyridin-3-amine

Introduction

CAS No. :	861673-68-9	MDL No. :	MFCD11156638
Formula :	C15H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPGHJCCTOPOERH-UHFFFAOYSA-N
M.W :	242.32	Pubchem ID :	28605427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.43
TPSA :	48.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0257 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00938 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00176 mg/ml ; 0.00000724 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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