4-((Benzyloxy)methyl)-6-chloropyrimidine

Introduction

CAS No. :	914802-11-2	MDL No. :	MFCD09038781
Formula :	C12H11ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUKBJRZXHSFACD-UHFFFAOYSA-N
M.W :	234.68	Pubchem ID :	53421259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.39
TPSA :	35.01 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.204 mg/ml ; 0.000871 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.453 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00107 mg/ml ; 0.00000455 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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