1700-31-8 1-(Benzyloxy)-3-(bromomethyl)benzene

Introduction

CAS No. :	1700-31-8	MDL No. :	MFCD01318307
Formula :	C14H13BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITJWNXBZSFIJTP-UHFFFAOYSA-N
M.W :	277.16	Pubchem ID :	1502047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.26
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00713 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0153 mg/ml ; 0.0000551 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.000135 mg/ml ; 0.000000485 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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