2-[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic Acid

Introduction

CAS No. :	99189-60-3	MDL No. :	MFCD02181086
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJGSJXLCJRXTRY-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	665664
Synonyms :		Chemical Name :	2-[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic Acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.49
TPSA :	80.39 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.64 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.701 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.67 mg/ml ; 0.0485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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