3-Diethylaminophenol

Introduction

CAS No. :	91-68-9	MDL No. :	MFCD00002265
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	HOC6H4N(C2H5)2	InChI Key :	WAVOOWVINKGEHS-UHFFFAOYSA-N
M.W :	165.23	Pubchem ID :	7062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.29
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.548 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.628 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.305 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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