2-(1H-Benzo[d][1,2,3]triazol-1-yl)-2-(((benzyloxy)carbonyl)amino)acetic acid

Introduction

CAS No. :	124676-19-3	MDL No. :	MFCD00961511
Formula :	C16H14N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNCGQJZQVLAXAB-UHFFFAOYSA-N
M.W :	326.31	Pubchem ID :	4315963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.95
TPSA :	106.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.197 mg/ml ; 0.000605 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0315 mg/ml ; 0.0000965 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0549 mg/ml ; 0.000168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.54

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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