Boc-Dap-OH

Introduction

CAS No. :	73259-81-1	MDL No. :	MFCD00236843
Formula :	C8H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRJLRVZLNABMAT-YFKPBYRVSA-N
M.W :	204.22	Pubchem ID :	2755946
Synonyms :	Boc-L-Dap-OH

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.56
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-2.66
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.97
Solubility :	1890.0 mg/ml ; 9.24 mol/l
Class :	Highly soluble
Log S (Ali) :	1.07
Solubility :	2420.0 mg/ml ; 11.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.31
Solubility :	101.0 mg/ml ; 0.494 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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