2-(Propylamino)ethanol

Introduction

CAS No. :	16369-21-4	MDL No. :	MFCD00002844
Formula :	C5H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCLSJHWBDUYDTR-UHFFFAOYSA-N
M.W :	103.16	Pubchem ID :	85382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.11
TPSA :	32.26 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	61.9 mg/ml ; 0.6 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	59.5 mg/ml ; 0.577 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.3 mg/ml ; 0.0514 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
Precautionary Statements:	P261-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2735
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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