2-(2-Hydroxy-5-methylphenyl)benzotriazole

Introduction

CAS No. :	2440-22-4	MDL No. :	MFCD00022903
Formula :	C13H11N3O	Boiling Point :	-
Linear Structure Formula :	HOC6H3(CH3)N3C6H4	InChI Key :	MCPKSFINULVDNX-UHFFFAOYSA-N
M.W :	225.25	Pubchem ID :	17113
Synonyms :		Chemical Name :	2-(2-Hydroxy-5-methylphenyl)benzotriazole

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.85
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.00651 mg/ml ; 0.0000289 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00182 mg/ml ; 0.00000806 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0201 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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