3,4,5-Trimethoxyaniline

Introduction

CAS No. :	24313-88-0	MDL No. :	MFCD00008393
Formula :	C9H13NO3	Boiling Point :	-
Linear Structure Formula :	NH2C6H2(OCH3)3	InChI Key :	XEFRNCLPPFDWAC-UHFFFAOYSA-N
M.W :	183.20	Pubchem ID :	32285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	50.32
TPSA :	53.71 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.27 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.94 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.693 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261	UN#:	N/A
Hazard Statements:	H315-H335	Packing Group:	N/A
GHS Pictogram:

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