2-Anilinoethanol

Introduction

CAS No. :	122-98-5	MDL No. :	MFCD00002832
Formula :	C8H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWGATWIBSKHFMR-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	31235
Synonyms :		Chemical Name :	2-Anilinoethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.72
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.83 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	11.4 mg/ml ; 0.0833 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.305 mg/ml ; 0.00222 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:	6.1
Precautionary Statements:	P501-P270-P262-P264-P280-P312-P337+P313-P305+P351+P338-P361+P364-P332+P313-P302+P352+P310-P405	UN#:	2810
Hazard Statements:	H310-H303-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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