3-(Boc-amino)bicyclo[1.1.1]pentane-1-carboxylic Acid

Introduction

CAS No. :	303752-38-7	MDL No. :	MFCD09971715
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKXLBAVWWJDBHS-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	12085063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.83
TPSA :	75.63 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	8.71 mg/ml ; 0.0383 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	2.5 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	6.1 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

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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