6-(Dimethylamino)-2-naphthoic acid

Introduction

CAS No. :	5043-05-0	MDL No. :	MFCD23135704
Formula :	C13H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OAPBBTYSMWBVPM-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	15333973
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.11
TPSA :	40.54 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0485 mg/ml ; 0.000225 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0252 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0586 mg/ml ; 0.000272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

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

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