(4-Aminopyridin-3-yl)methanol

Introduction

CAS No. :	138116-34-4	MDL No. :	MFCD06203066
Formula :	C6H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNBVEYMTVDMSFZ-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	10796739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.77
TPSA :	59.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	14.4 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	29.3 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	4.39 mg/ml ; 0.0354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P301+P310+P330-P305+P351+P338	UN#:	2811
Hazard Statements:	H300-H315-H319-H335-H411	Packing Group:	Ⅱ
GHS Pictogram:

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