4-Methoxyphthalic acid

Introduction

CAS No. :	1885-13-8	MDL No. :	MFCD00094739
Formula :	C9H8O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JKZSIEDAEHZAHQ-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	74665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.85
TPSA :	83.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.4 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.53
Solubility :	0.585 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	10.4 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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