Boc-D-Ser(tBu)-OH

Introduction

CAS No. :	248921-66-6	MDL No. :	MFCD09751020
Formula :	C12H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPYLRGKEIUPMRJ-MRVPVSSYSA-N
M.W :	261.31	Pubchem ID :	6992546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.21
TPSA :	84.86 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	4.07 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-2.78
Solubility :	0.438 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	6.37 mg/ml ; 0.0244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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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