Methyl 4-formyl-2-hydroxybenzoate

Introduction

CAS No. :	42137-51-9	MDL No. :	MFCD24674004
Formula :	C9H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHYZSTPHHGRZIS-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	21626741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.13
TPSA :	63.6 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.774 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.192 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.57 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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