5-(Benzyloxy)-2,4-dichloropyrimidine

Introduction

CAS No. :	91183-17-4	MDL No. :	MFCD16658924
Formula :	C11H8Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HICKLOUBWJHHFE-UHFFFAOYSA-N
M.W :	255.10	Pubchem ID :	49853480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.03
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0232 mg/ml ; 0.0000911 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0248 mg/ml ; 0.0000973 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000717 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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