(2S,3S)-2-Amino-3-methylpentan-1-ol

Introduction

CAS No. :	24629-25-2	MDL No. :	MFCD00004731
Formula :	C6H15NO	Boiling Point :	-
Linear Structure Formula :	NH2CH(CHCH3CH2CH3)CH2OH	InChI Key :	VTQHAQXFSHDMHT-NTSWFWBYSA-N
M.W :	117.19	Pubchem ID :	2724027
Synonyms :	H -Isoleucinol	Chemical Name :	(2S,3S)-2-Amino-3-methylpentan-1-ol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.83
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	29.8 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	14.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	31.3 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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