Fmoc-L-Homocyclohexylalanine

Introduction

CAS No. :	269078-73-1	MDL No. :	MFCD02179645
Formula :	C25H29NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYXCSTPOLMVGMS-QHCPKHFHSA-N
M.W :	407.50	Pubchem ID :	17040133
Synonyms :		Chemical Name :	Fmoc-L-Homocyclohexylalanine

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.71
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	6.14
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.94
Solubility :	0.000471 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.51
Solubility :	0.0000126 mg/ml ; 0.0000000308 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.68
Solubility :	0.0000842 mg/ml ; 0.000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.26

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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