2-(tert-Butyl)-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenol

Introduction

CAS No. :	3896-11-5	MDL No. :	MFCD00059707
Formula :	C17H18ClN3O	Boiling Point :	-
Linear Structure Formula :	HOC6H2(C(CH3)3)(CH3)C6H3N3Cl	InChI Key :	OCWYEMOEOGEQAN-UHFFFAOYSA-N
M.W :	315.80	Pubchem ID :	62531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.13
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	4.39
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000597 mg/ml ; 0.00000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.47
Solubility :	0.000106 mg/ml ; 0.000000336 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000446 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P501	UN#:	N/A
Hazard Statements:	H315-H319-H413	Packing Group:	N/A
GHS Pictogram:

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