3-Methoxybenzylamine

Introduction

CAS No. :	5071-96-5	MDL No. :	MFCD00008115
Formula :	C8H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRRIMVWABNHKBX-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	21156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.61
TPSA :	35.25 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) :	-9.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-3.86
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.43
Solubility :	3690.0 mg/ml ; 26.9 mol/l
Class :	Highly soluble
Log S (Ali) :	3.71
Solubility :	710000.0 mg/ml ; 5180.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.396 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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