4-([1,1'-Biphenyl]-4-yl)-6-chloro-2-phenylpyrimidine

Introduction

CAS No. :	1689538-58-6	MDL No. :	MFCD29477698
Formula :	C22H15ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWWMUTCXVNBWGP-UHFFFAOYSA-N
M.W :	342.82	Pubchem ID :	118640865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.35
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	6.11
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	4.62
Log Po/w (SILICOS-IT) :	6.15
Consensus Log Po/w :	5.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.33
Solubility :	0.000161 mg/ml ; 0.000000471 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.43
Solubility :	0.000127 mg/ml ; 0.000000369 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.78
Solubility :	0.0000000564 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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