2-Amino-6-chloronicotinic acid

Introduction

CAS No. :	58584-92-2	MDL No. :	MFCD11045328
Formula :	C6H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	INERBKPRIWEQRQ-UHFFFAOYSA-N
M.W :	172.57	Pubchem ID :	12263992
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.61
TPSA :	76.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.05 mg/ml ; 0.00606 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.307 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.85 mg/ml ; 0.0223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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

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