2-Amino-5-chloropyridin-3-ol

Introduction

CAS No. :	40966-87-8	MDL No. :	MFCD14706179
Formula :	C5H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMRXXBXPVJOAMM-UHFFFAOYSA-N
M.W :	144.56	Pubchem ID :	10313200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	35.67
TPSA :	59.14 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.75 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	3.61 mg/ml ; 0.025 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	2.99 mg/ml ; 0.0207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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