Methyl 3-bromo-6-chloropicolinate

Introduction

CAS No. :	1214328-96-7	MDL No. :	MFCD11976777
Formula :	C7H5BrClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APCPBNNLVCVDPL-UHFFFAOYSA-N
M.W :	250.48	Pubchem ID :	46311200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.23
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.118 mg/ml ; 0.000472 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.171 mg/ml ; 0.000683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0666 mg/ml ; 0.000266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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