3-((Dimethylamino)methyl)-4-hydroxy-5-methoxybenzaldehyde

Introduction

CAS No. :	87743-10-0	MDL No. :	MFCD03011572
Formula :	C11H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKEQLWUOIPAOPW-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	1487777
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.82
TPSA :	49.77 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.19 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	7.12 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.794 mg/ml ; 0.00379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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