Fmoc-D-Dap(Boc)-OH

Introduction

CAS No. :	198544-42-2	MDL No. :	MFCD00798648
Formula :	C23H26N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKAUMAVONPSDRW-LJQANCHMSA-N
M.W :	426.46	Pubchem ID :	17040127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.72
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0282 mg/ml ; 0.000066 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00147 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000711 mg/ml ; 0.00000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.32

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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