3,5-Bis(benzyloxy)picolinic acid

Introduction

CAS No. :	1000025-93-3	MDL No. :	MFCD19689666
Formula :	C20H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEJYKWLDGWAOIF-UHFFFAOYSA-N
M.W :	335.35	Pubchem ID :	53487995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.15
TPSA :	68.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	2.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0175 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.77
Solubility :	0.00569 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.000068 mg/ml ; 0.000000203 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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