4-Hydroxy-3-methoxybenzaldehyde

Introduction

CAS No. :	121-33-5	MDL No. :	MFCD00006942
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	OCH(C6H3)(OH)OCH3	InChI Key :	MWOOGOJBHIARFG-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	1183
Synonyms :	p-Vanillin;m-Methoxy-p-hydroxybenzaldehyde;NSC 48383;NSC 403658;NSC 15351;3-methoxy-4-Hydroxybenzaldehyde;FEMA 3107;p-Hydroxy-m-methoxybenzaldehyde	Chemical Name :	4-Hydroxy-3-methoxybenzaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.34
TPSA :	46.53 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.32 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	2.5 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.0 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319-H412	Packing Group:	N/A
GHS Pictogram:

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