Boc-Dab(Boc)-OH.DCHA

Introduction

CAS No. :	201472-66-4	MDL No. :	MFCD01632075
Formula :	C26H49N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGTQRELDRNOEDA-FVGYRXGTSA-N
M.W :	499.68	Pubchem ID :	56777023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	138.58
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.76
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0769 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-5.05
Solubility :	0.00445 mg/ml ; 0.0000089 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	5.05 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.72

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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