H-D-Ala-OBzl.TosOH

Introduction

CAS No. :	41036-32-2	MDL No. :	MFCD00039092
Formula :	C17H21NO5S	Boiling Point :	-
Linear Structure Formula :	C10H13NO2·C7H8O3S	InChI Key :	NWOPHJSSBMABBD-DDWIOCJRSA-N
M.W :	351.42	Pubchem ID :	2802425
Synonyms :		Chemical Name :	H-D-Ala-OBzl.TosOH

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.09
TPSA :	115.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	3.76 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	5.29 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.955 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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