2,2'-(Pyridin-2-ylmethylene)diphenol

Introduction

CAS No. :	16985-07-2	MDL No. :	N/A
Formula :	C18H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LWGGTLYPMKAJHV-UHFFFAOYSA-N
M.W :	277.32	Pubchem ID :	12426935
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.22
TPSA :	53.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0162 mg/ml ; 0.0000586 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0122 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000308 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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