3-(Diethylamino)propan-1-ol

Introduction

CAS No. :	622-93-5	MDL No. :	MFCD00002947
Formula :	C7H17NO	Boiling Point :	-
Linear Structure Formula :	(C2H5)2N(CH2)3OH	InChI Key :	WKCYFSZDBICRKL-UHFFFAOYSA-N
M.W :	131.22	Pubchem ID :	12159
Synonyms :		Chemical Name :	3-(Diethylamino)propan-1-ol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.82
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	23.6 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	23.9 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	5.18 mg/ml ; 0.0394 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:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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