1-(Pyridin-2-yl)propane-1,3-diol

Introduction

CAS No. :	213248-46-5	MDL No. :	MFCD17171036
Formula :	C8H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOQQYCLGKYLFED-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	23511466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.14
TPSA :	53.35 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	23.6 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	65.3 mg/ml ; 0.426 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	2.95 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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