Phenyl(pyridin-4-yl)methanamine

Introduction

CAS No. :	58088-57-6	MDL No. :	MFCD06589768
Formula :	C12H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DNIOUOCUBMTIDC-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	3124258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.4
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.781 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.72 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0108 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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