2,4,6-Trimethoxybenzaldehyde

Introduction

CAS No. :	830-79-5	MDL No. :	MFCD00003313
Formula :	C10H12O4	Boiling Point :	No data available
Linear Structure Formula :	C6H2(OCH3)3CHO	InChI Key :	CRBZVDLXAIFERF-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	70019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.31
TPSA :	44.76 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.31 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.83 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.363 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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