3,4-Dimethoxyaniline

Introduction

CAS No. :	6315-89-5	MDL No. :	MFCD00008394
Formula :	C8H11NO2	Boiling Point :	-
Linear Structure Formula :	H2NC6H3(OCH3)2	InChI Key :	LGDHZCLREKIGKJ-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	22770
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.83
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.09
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) :	-1.74
Solubility :	2.78 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.79 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.809 mg/ml ; 0.00528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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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