Boc-a-Propyl-DL-proline

Introduction

CAS No. :	351002-88-5	MDL No. :	MFCD03095431
Formula :	C13H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGOWTMFOLHCVDG-UHFFFAOYSA-N
M.W :	257.33	Pubchem ID :	21656715
Synonyms :		Chemical Name :	Boc-a-Propyl-DL-proline

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.43
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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	27.6 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	37.1 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	4.19 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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