4-(1H-Benzo[d][1,2,3]triazol-1-yl)butanoic acid

Introduction

CAS No. :	654-19-3	MDL No. :	MFCD00967068
Formula :	C10H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGBQMURNSXYASM-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	3372246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.98
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	10.3 mg/ml ; 0.0503 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	21.0 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.01 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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