(S)-a-[Fmoc-(methyl)amino]cyclohexaneacetic acid

Introduction

CAS No. :	925240-97-7	MDL No. :	MFCD31704916
Formula :	C24H27NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVTSJEYBSAOGMV-QFIPXVFZSA-N
M.W :	393.48	Pubchem ID :	66601203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.99
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.00148 mg/ml ; 0.00000376 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.39
Solubility :	0.000159 mg/ml ; 0.000000405 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.00109 mg/ml ; 0.00000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

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

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