4-Chloronicotinic acid

Introduction

CAS No. :	10177-29-4	MDL No. :	MFCD00128860
Formula :	C6H4ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMRGVWZLCZERSQ-UHFFFAOYSA-N
M.W :	157.55	Pubchem ID :	818229
Synonyms :		Chemical Name :	4-Chloronicotinic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.21
TPSA :	50.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	0.97
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.32 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.5 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.57 mg/ml ; 0.00998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

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

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