Fmoc-L-Dap-OtBu HCl

Introduction

CAS No. :	2098497-06-2	MDL No. :	MFCD21363165
Formula :	C22H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBBNGRFPZAWXOM-FYZYNONXSA-N
M.W :	418.91	Pubchem ID :	124219617
Synonyms :		Chemical Name :	Fmoc-L-Dap-OtBu HCl

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.62
TPSA :	90.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.011 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00145 mg/ml ; 0.00000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000389 mg/ml ; 0.000000929 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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