2-Chloro-4,6-diphenylpyrimidine

Introduction

CAS No. :	2915-16-4	MDL No. :	MFCD00030776
Formula :	C16H11ClN2	Boiling Point :	-
Linear Structure Formula :	N2C4HClC6H5C6H5	InChI Key :	QNGVEVOZKYHNGL-UHFFFAOYSA-N
M.W :	266.73	Pubchem ID :	1804739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.91
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00342 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00472 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.0000132 mg/ml ; 0.0000000497 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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