4-Chloro-6-methylnicotinic acid

Introduction

CAS No. :	1060805-95-9	MDL No. :	MFCD11520850
Formula :	C7H6ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPFSHIQNHIGKKL-UHFFFAOYSA-N
M.W :	171.58	Pubchem ID :	45789733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.17
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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.27 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.47 mg/ml ; 0.00854 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.688 mg/ml ; 0.00401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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

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