1-Boc-D-prolyl-glycine

Introduction

CAS No. :	250290-80-3	MDL No. :	MFCD00237548
Formula :	C12H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLJXCLBLFPFXEN-MRVPVSSYSA-N
M.W :	272.30	Pubchem ID :	7019878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.98
TPSA :	95.94 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	31.7 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	12.2 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	45.8 mg/ml ; 0.168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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