3-Hydroxy-7-methoxy-2-naphthoic acid

Introduction

CAS No. :	143355-56-0	MDL No. :	MFCD00059082
Formula :	C12H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDAQUPSJOGVPIX-UHFFFAOYSA-N
M.W :	218.21	Pubchem ID :	608330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.42
TPSA :	66.76 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) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0818 mg/ml ; 0.000375 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0179 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.215 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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