1-(Chloromethyl)-4-phenoxybenzene

Introduction

CAS No. :	4039-92-3	MDL No. :	MFCD11184365
Formula :	C13H11ClO	Boiling Point :	-
Linear Structure Formula :	ClCH2C6H4OC6H5	InChI Key :	IATNZRYVIRYKDJ-UHFFFAOYSA-N
M.W :	218.68	Pubchem ID :	520994
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.72
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0214 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.0407 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000455 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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