H-Hyp(tBu)-OtBu.HCl

Introduction

CAS No. :	367453-05-2	MDL No. :	MFCD01862362
Formula :	C13H26ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSNWMVRXDJPQAN-UXQCFNEQSA-N
M.W :	279.80	Pubchem ID :	56777182
Synonyms :		Chemical Name :	H-Hyp(tBu)-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.62
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.383 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.17 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	1.02 mg/ml ; 0.00366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.38

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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