1-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic acid

Introduction

CAS No. :	84677-06-5	MDL No. :	MFCD00083285
Formula :	C12H13NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHINKCGJKZSHAJ-UHFFFAOYSA-N
M.W :	235.24	Pubchem ID :	3589012
Synonyms :		Chemical Name :	1-(Benzyloxycarbonylamino)cyclopropyl-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.61
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.18 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.631 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.425 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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