3,4-Dimethoxybenzylamine

Introduction

CAS No. :	5763-61-1	MDL No. :	MFCD00008116
Formula :	C9H13NO2	Boiling Point :	-
Linear Structure Formula :	(CH3O)2C6H3CH2NH2	InChI Key :	DIVNUTGTTIRPQA-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	79832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.1
TPSA :	44.48 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.44
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) :	-1.27
Solubility :	9.0 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	23.7 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.341 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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