1-Boc-2-methyl-DL-proline

Introduction

CAS No. :	203869-80-1	MDL No. :	MFCD03095494
Formula :	C11H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YQXRKJHVAUKXRN-UHFFFAOYSA-N
M.W :	229.27	Pubchem ID :	4198035
Synonyms :		Chemical Name :	1-Boc-2-methyl-DL-proline

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.21
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.94 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.855 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	23.9 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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