Ethyl 6-bromo-2-chloronicotinate

Introduction

CAS No. :	1214335-22-4	MDL No. :	MFCD14698315
Formula :	C8H7BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPDHNUMTVBIIJI-UHFFFAOYSA-N
M.W :	264.50	Pubchem ID :	46311458
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.03
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0743 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0746 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.028 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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