2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

Introduction

CAS No. :	3147-75-9	MDL No. :	MFCD00013338
Formula :	C20H25N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYAZLDLPUNDVAG-UHFFFAOYSA-N
M.W :	323.43	Pubchem ID :	62485
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.13
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) :	-3.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.87
Log Po/w (XLOGP3) :	7.35
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	3.46
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	4.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0000685 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.25
Solubility :	0.00000183 mg/ml ; 0.0000000056 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000275 mg/ml ; 0.000000851 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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:

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