4-(4,6-Bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)benzene-1,3-diol

Introduction

CAS No. :	1668-53-7	MDL No. :	MFCD16251125
Formula :	C25H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FROCQMFXPIROOK-UHFFFAOYSA-N
M.W :	397.47	Pubchem ID :	74276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.04
TPSA :	79.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	5.71
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	5.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000201 mg/ml ; 0.000000506 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.14
Solubility :	0.0000289 mg/ml ; 0.0000000727 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.15
Solubility :	0.000000279 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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

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