203450-08-2 2-(4-Fluorophenyl)-4,6-diphenyl-1,3,5-triazine

Introduction

CAS No. :	203450-08-2	MDL No. :	MFCD28964710
Formula :	C21H14FN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DEFTZOFCLNDIMR-UHFFFAOYSA-N
M.W :	327.35	Pubchem ID :	15850059
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.09
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 :	Yes
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	5.06
Log Po/w (WLOGP) :	5.43
Log Po/w (MLOGP) :	4.35
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.57
Solubility :	0.000881 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000796 mg/ml ; 0.00000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.09
Solubility :	0.000000269 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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