2,4-Dichloro-6-phenyl-1,3,5-triazine

Introduction

CAS No. :	1700-02-3	MDL No. :	MFCD00047340
Formula :	C9H5Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AMEVJOWOWQPPJQ-UHFFFAOYSA-N
M.W :	226.06	Pubchem ID :	15549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.28
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0109 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00726 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00208 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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

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