[2,3'-Bipyridin]-6-ylmethanol

Introduction

CAS No. :	1227598-86-8	MDL No. :	MFCD16607347
Formula :	C11H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QNZCFYCUYHXRKQ-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	92134702
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.6
TPSA :	46.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.45 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	13.2 mg/ml ; 0.0707 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0186 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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