6-Methoxynaphthalen-2-amine

Introduction

CAS No. :	13101-88-7	MDL No. :	MFCD16151256
Formula :	C11H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJWDIGUUVRCTFY-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	12405110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.84
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.116 mg/ml ; 0.000669 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.113 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0252 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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