4-Chloro-6-methyl-2-phenylpyrimidine

Introduction

CAS No. :	29509-92-0	MDL No. :	MFCD00296931
Formula :	C11H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOLLLUIWZOISLC-UHFFFAOYSA-N
M.W :	204.66	Pubchem ID :	598255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.44
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0397 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0736 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.18
Solubility :	0.00136 mg/ml ; 0.00000664 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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