1-(Cbz-amino)cyclopentanecarboxylic Acid

Introduction

CAS No. :	17191-44-5	MDL No. :	MFCD02094399
Formula :	C14H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXXMJXGMYKDTRQ-UHFFFAOYSA-N
M.W :	263.29	Pubchem ID :	1512635
Synonyms :		Chemical Name :	1-(Cbz-amino)cyclopentanecarboxylic Acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.23
TPSA :	75.63 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.622 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.129 mg/ml ; 0.000492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.133 mg/ml ; 0.000506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

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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