H-D-Thr(tBu)-OH

Introduction

CAS No. :	201274-81-9	MDL No. :	MFCD00171400
Formula :	C8H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMJINEMBBQVPGY-NTSWFWBYSA-N
M.W :	175.23	Pubchem ID :	22820637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.17
TPSA :	72.55 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) :	-8.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	-2.1
Log Po/w (WLOGP) :	0.6
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	-0.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.66
Solubility :	802.0 mg/ml ; 4.58 mol/l
Class :	Highly soluble
Log S (Ali) :	1.1
Solubility :	2230.0 mg/ml ; 12.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	82.5 mg/ml ; 0.471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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