Ethyl 2-Phenylpyridine-3-carboxylate

Introduction

CAS No. :	144501-28-0	MDL No. :	MFCD12828078
Formula :	C14H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQHOSUIKZMCYGD-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	10846916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.76
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.135 mg/ml ; 0.000593 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.141 mg/ml ; 0.000621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00212 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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