N-(3-Bromo-5-chloropyridin-2-yl)formamide

Introduction

CAS No. :	1263214-75-0	MDL No. :	MFCD18324138
Formula :	C6H4BrClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVFGYMNMQKGLGR-UHFFFAOYSA-N
M.W :	235.47	Pubchem ID :	102534076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.84
TPSA :	41.99 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.544 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.53 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0743 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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