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

Introduction

CAS No. :	1443049-83-9	MDL No. :	MFCD28975106
Formula :	C27H18ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMAIMCOMSPMTKJ-UHFFFAOYSA-N
M.W :	419.91	Pubchem ID :	90177101
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) :	4.65
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 :	6.41

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 :	2.88

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

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