1-(Aminooxy)propan-2-ol hydrochloride

Introduction

CAS No. :	950595-72-9	MDL No. :	MFCD27920818
Formula :	C3H10ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZYUSDXDWKOENV-UHFFFAOYSA-N
M.W :	127.57	Pubchem ID :	73554376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.45
TPSA :	55.48 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 :	Yes
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	48.1 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	32.7 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.57
Solubility :	472.0 mg/ml ; 3.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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