H-Val-Obzl.TosOH

Introduction

CAS No. :	16652-76-9	MDL No. :	MFCD00038908
Formula :	C19H25NO5S	Boiling Point :	-
Linear Structure Formula :	C12H17NO2·C7H8SO3	InChI Key :	QWUQVUDPBXFOKF-MERQFXBCSA-N
M.W :	379.47	Pubchem ID :	11567066
Synonyms :		Chemical Name :	H-Val-Obzl.TosOH

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.7
TPSA :	115.07 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.84 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.576 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.371 mg/ml ; 0.000977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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