2-([1,1'-Biphenyl]-3-yl)-4,6-dichloro-1,3,5-triazine

Introduction

CAS No. :	1402225-89-1	MDL No. :	MFCD30543410
Formula :	C15H9Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RURFAZNYUZFHSC-UHFFFAOYSA-N
M.W :	302.16	Pubchem ID :	89957110
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.72
TPSA :	38.67 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) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	4.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.000932 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.74
Solubility :	0.000552 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.00000884 mg/ml ; 0.0000000292 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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