2-(Benzylamino)ethanol

Introduction

CAS No. :	104-63-2	MDL No. :	MFCD00002840
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNIOWJUQPMKCIJ-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	4348
Synonyms :	N-Benzylethanolamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.99
TPSA :	32.26 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.55
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) :	-1.41
Solubility :	5.82 mg/ml ; 0.0385 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	13.5 mg/ml ; 0.0894 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.129 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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