4-(Dimethylamino)butan-1-ol

Introduction

CAS No. :	13330-96-6	MDL No. :	MFCD00020624
Formula :	C6H15NO	Boiling Point :	-
Linear Structure Formula :	HO(CH2)4N(CH3)2	InChI Key :	QCTOLMMTYSGTDA-UHFFFAOYSA-N
M.W :	117.19	Pubchem ID :	83350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.01
TPSA :	23.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	38.3 mg/ml ; 0.327 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	53.0 mg/ml ; 0.452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	12.2 mg/ml ; 0.104 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:	8,3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2920
Hazard Statements:	H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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