4-Aminopyridin-3-ol

Introduction

CAS No. :	52334-53-9	MDL No. :	MFCD01941262
Formula :	C5H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBDKLFOUWUHPDW-UHFFFAOYSA-N
M.W :	110.11	Pubchem ID :	2762419
Synonyms :		Chemical Name :	4-Aminopyridin-3-ol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.66
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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	12.0 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	27.3 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	10.3 mg/ml ; 0.0938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

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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