Phenyl 2-hydroxy-4,5-dimethoxybenzoate

Introduction

CAS No. :	877997-98-3	MDL No. :	MFCD08063359
Formula :	C15H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXURAFZSOJQXKD-UHFFFAOYSA-N
M.W :	274.27	Pubchem ID :	53424183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.85
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0363 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00723 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0143 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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