H-D-Allo-Ile-OH

Introduction

CAS No. :	1509-35-9	MDL No. :	MFCD00066445
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	(CH3)2CH2(CH)2(NH2)COOH	InChI Key :	AGPKZVBTJJNPAG-CRCLSJGQSA-N
M.W :	131.17	Pubchem ID :	94206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.44
TPSA :	63.32 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) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.63
Solubility :	557.0 mg/ml ; 4.25 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	1050.0 mg/ml ; 8.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	96.1 mg/ml ; 0.733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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