(S)-2-Aminopropan-1-ol

Introduction

CAS No. :	2749-11-3	MDL No. :	MFCD00064412
Formula :	C3H9NO	Boiling Point :	-
Linear Structure Formula :	OHCH2CHNH2CH3	InChI Key :	BKMMTJMQCTUHRP-VKHMYHEASA-N
M.W :	75.11	Pubchem ID :	80307
Synonyms :	(S)-2-Amino-1-propanol;(S)-2-Aminopropanol;2-Aminopropanol;(S)-Alaninol	Chemical Name :	(S)-2-Aminopropan-1-ol

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.4
TPSA :	46.25 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.37
Solubility :	177.0 mg/ml ; 2.35 mol/l
Class :	Highly soluble
Log S (Ali) :	0.48
Solubility :	229.0 mg/ml ; 3.05 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	166.0 mg/ml ; 2.21 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:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅱ
GHS Pictogram:

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