(S)-2-Amino-3-methylbutan-1-ol

Introduction

CAS No. :	2026-48-4	MDL No. :	MFCD00064296
Formula :	C5H13NO	Boiling Point :	-
Linear Structure Formula :	HOCH2CH(CH(CH3)2)NH2	InChI Key :	NWYYWIJOWOLJNR-RXMQYKEDSA-N
M.W :	103.16	Pubchem ID :	640993
Synonyms :	(S)-2-Amino-3-methyl-butanol	Chemical Name :	(S)-2-Amino-3-methylbutan-1-ol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.02
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	46.3 mg/ml ; 0.449 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	31.0 mg/ml ; 0.3 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	73.4 mg/ml ; 0.711 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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