3-(Bromomethyl)benzamide

Introduction

CAS No. :	509073-67-0	MDL No. :	MFCD23135264
Formula :	C8H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORRDZVRYRNYLMB-UHFFFAOYSA-N
M.W :	214.06	Pubchem ID :	584070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	-3.06
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.49
Solubility :	660.0 mg/ml ; 3.08 mol/l
Class :	Highly soluble
Log S (Ali) :	2.72
Solubility :	112000.0 mg/ml ; 524.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.12 mg/ml ; 0.000561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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