3-Hydroxy-4-Methoxybenzaldehyde

Introduction

CAS No. :	621-59-0	MDL No. :
Formula :	C8H8O3	Boiling Point :	-
Linear Structure Formula :	C6H3CHO(OH)OCH3	InChI Key :	JVTZFYYHCGSXJV-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	12127
Synonyms :	3-Hydroxy-4-methoxybenzaldehyde;5-Formylguaiacol;3-Hydroxy-p-anisaldehyde	Chemical Name :	3-Hydroxy-4-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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.28 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.44 mg/ml ; 0.0292 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 :	1.05

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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