Boc-Dab-OH

Introduction

CAS No. :	25691-37-6	MDL No. :	MFCD00236841
Formula :	C9H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDCPCLPRWLKUIQ-LURJTMIESA-N
M.W :	218.25	Pubchem ID :	7019666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.37
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) :	-9.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	-2.31
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.72
Solubility :	1160.0 mg/ml ; 5.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.71
Solubility :	1120.0 mg/ml ; 5.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	42.4 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P310-P362+P364-P403-P501	UN#:	N/A
Hazard Statements:	H315-H318	Packing Group:	N/A
GHS Pictogram:

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