3-Phenylbenzyl bromide

Introduction

CAS No. :	14704-31-5	MDL No. :	MFCD03452790
Formula :	C13H11Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTFPTPXBTIUISM-UHFFFAOYSA-N
M.W :	247.13	Pubchem ID :	3864405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.71
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00331 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00798 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000165 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273	UN#:	3261
Hazard Statements:	H302-H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

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