(S)-1-Aminopropan-2-ol

Introduction

CAS No. :	2799-17-9	MDL No. :	MFCD00064429
Formula :	C3H9NO	Boiling Point :	-
Linear Structure Formula :	HOCH(CH3)CH2NH2	InChI Key :	HXKKHQJGJAFBHI-VKHMYHEASA-N
M.W :	75.11	Pubchem ID :	7311736
Synonyms :

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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.39

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 :	174.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	224.0 mg/ml ; 2.98 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:	P501-P273-P270-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H302+H312-H314-H412-H227	Packing Group:	Ⅱ
GHS Pictogram:

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