4-(Bromomethyl)-1-chloro-2-methoxybenzene

Introduction

CAS No. :	103347-14-4	MDL No. :	MFCD09907927
Formula :	C8H8BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLBDOPBECRIDKT-UHFFFAOYSA-N
M.W :	235.51	Pubchem ID :	13662859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.78
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.191 mg/ml ; 0.000813 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.34 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00927 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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