2-(Methyl(phenyl)amino)ethanol

Introduction

CAS No. :	93-90-3	MDL No. :	MFCD00020572
Formula :	C9H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VIIZJXNVVJKISZ-UHFFFAOYSA-N
M.W :	151.21	Pubchem ID :	62340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.62
TPSA :	23.47 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.28 mg/ml ; 0.00845 mol/l
Class :	Soluble
Log S (Ali) :	-1.84
Solubility :	2.19 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.696 mg/ml ; 0.0046 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:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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