H-allo-Thr-OH

Introduction

CAS No. :	28954-12-3	MDL No. :	MFCD00064268
Formula :	C4H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYFVYJQAPQTCCC-HRFVKAFMSA-N
M.W :	119.12	Pubchem ID :	99289
Synonyms :	H-allo-Thr-OH	Chemical Name :	H-allo-Thr-OH

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.98
TPSA :	83.55 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) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-2.94
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.41
Solubility :	3030.0 mg/ml ; 25.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.75
Solubility :	6620.0 mg/ml ; 55.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.25
Solubility :	2100.0 mg/ml ; 17.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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