4-(tert-Butyl)picolinic acid hydrochloride

Introduction

CAS No. :	123811-75-6	MDL No. :	MFCD19690370
Formula :	C10H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPWCKHRFHCBIJA-UHFFFAOYSA-N
M.W :	215.68	Pubchem ID :	14482381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.43
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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.0929 mg/ml ; 0.000431 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0268 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.533 mg/ml ; 0.00247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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