4-N-Fmoc-Amino-cyclohexanone

Introduction

CAS No. :	391248-11-6	MDL No. :	MFCD03001741
Formula :	C21H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGHGDSRIILPGMC-UHFFFAOYSA-N
M.W :	335.40	Pubchem ID :	2759173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.91
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	3.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0322 mg/ml ; 0.0000961 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0249 mg/ml ; 0.0000744 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.4
Solubility :	0.000135 mg/ml ; 0.000000402 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.45

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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