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

Introduction

CAS No. :	1443049-84-0	MDL No. :	MFCD28975107
Formula :	C27H18ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGIGQFHBEHJSQN-UHFFFAOYSA-N
M.W :	419.91	Pubchem ID :	91972125
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) :	-3.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	7.62
Log Po/w (WLOGP) :	7.19
Log Po/w (MLOGP) :	5.49
Log Po/w (SILICOS-IT) :	7.09
Consensus Log Po/w :	6.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.7
Solubility :	0.00000845 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.27
Solubility :	0.00000225 mg/ml ; 0.0000000054 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 :	2.84

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine