1443049-86-2 2-(4'-Chloro-[1,1'-biphenyl]-4-yl)-4,6-diphenyl-1,3,5-triazine

Introduction

CAS No. :	1443049-86-2	MDL No. :	MFCD29477686
Formula :	C27H18ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RREZXVNHMVSZGG-UHFFFAOYSA-N
M.W :	419.91	Pubchem ID :	90219442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.58
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.8
Log Po/w (XLOGP3) :	7.21
Log Po/w (WLOGP) :	7.19
Log Po/w (MLOGP) :	5.49
Log Po/w (SILICOS-IT) :	7.09
Consensus Log Po/w :	6.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.44
Solubility :	0.0000153 mg/ml ; 0.0000000365 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.85
Solubility :	0.000006 mg/ml ; 0.0000000143 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.87
Solubility :	0.0000000006 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.83

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

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