H-Dab(Z)-OH

Introduction

CAS No. :	2130-77-0	MDL No. :	MFCD08275863
Formula :	C12H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDFDIECLEXOBAG-JTQLQIEISA-N
M.W :	252.27	Pubchem ID :	53302019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	64.4
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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	-1.6
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.01
Solubility :	259.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.18
Solubility :	384.0 mg/ml ; 1.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.957 mg/ml ; 0.00379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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