N-Methyl-3-phenoxybenzylamine

Introduction

CAS No. :	129535-78-0	MDL No. :	MFCD02089413
Formula :	C14H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDVLOOQWWBPGSV-UHFFFAOYSA-N
M.W :	213.28	Pubchem ID :	10512764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.53
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.141 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.308 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000667 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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