Boc-Asp(OtBu)-OH

Introduction

CAS No. :	1676-90-0	MDL No. :	MFCD00076912
Formula :	C13H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHJDCONJXLIIPW-QMMMGPOBSA-N
M.W :	289.32	Pubchem ID :	7010636
Synonyms :	Boc-Asp(OtBu)-OH

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.21
TPSA :	101.93 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.62 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-3.11
Solubility :	0.223 mg/ml ; 0.00077 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.12 mg/ml ; 0.0281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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