H-Asp(Obzl)-OtBu.HCl

Introduction

CAS No. :	52615-97-1	MDL No. :	MFCD00190761
Formula :	C15H22ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YSDLFDMXCRFHTQ-YDALLXLXSA-N
M.W :	315.79	Pubchem ID :	56777343
Synonyms :		Chemical Name :	H-Asp(Obzl)-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.14
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.35 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.074 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.104 mg/ml ; 0.000329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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