Phenyl(pyridin-2-yl)methanol

Introduction

CAS No. :	14159-57-0	MDL No. :	MFCD00186514
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYESUYBXKHPUDU-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	315585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.85
TPSA :	33.12 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.66 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.78 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0179 mg/ml ; 0.0000964 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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