5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Introduction

CAS No. :	74103-06-3	MDL No. :	MFCD00864281
Formula :	C15H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZWKMVRBQXNZKK-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	3826
Synonyms :	RS37619	Chemical Name :	5-Benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.81
TPSA :	59.3 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.11 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0614 mg/ml ; 0.00024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.152 mg/ml ; 0.000594 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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