6,6'-Methylenebis(2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol)

Introduction

CAS No. :	103597-45-1	MDL No. :	MFCD01103222
Formula :	C41H50N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQUNFJULCYSSOP-UHFFFAOYSA-N
M.W :	658.87	Pubchem ID :	3571576
Synonyms :		Chemical Name :	6,6'-Methylenebis(2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol)

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.41
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	201.78
TPSA :	101.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.12
Log Po/w (XLOGP3) :	13.62
Log Po/w (WLOGP) :	9.87
Log Po/w (MLOGP) :	5.59
Log Po/w (SILICOS-IT) :	8.82
Consensus Log Po/w :	8.8

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-12.03
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.82
Solubility :	0.0 mg/ml ; 1.5e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.11
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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