H-Hyp(tBu)-OH

Introduction

CAS No. :	79775-07-8	MDL No. :	MFCD00153445
Formula :	C9H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	187.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.87
TPSA :	58.56 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-1.65
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.24
Solubility :	323.0 mg/ml ; 1.72 mol/l
Class :	Highly soluble
Log S (Ali) :	0.93
Solubility :	1600.0 mg/ml ; 8.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	23.2 mg/ml ; 0.124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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