1-(Hydroxymethyl)benzotriazole

Introduction

CAS No. :	28539-02-8	MDL No. :	MFCD00179118
Formula :	C7H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXJIHEXYGRXHGP-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	224169
Synonyms :		Chemical Name :	1-(Hydroxymethyl)benzotriazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.95
TPSA :	50.94 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.97 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	7.92 mg/ml ; 0.0531 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.47 mg/ml ; 0.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine