Ethyl 6-(bromomethyl)nicotinate

Introduction

CAS No. :	178264-57-8	MDL No. :	MFCD10566281
Formula :	C9H10BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPVLWROJDKJMST-UHFFFAOYSA-N
M.W :	244.09	Pubchem ID :	22252819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.16
TPSA :	39.19 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.803 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.91 mg/ml ; 0.00781 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0415 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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