4-(Bromomethyl)-3-methoxybenzonitrile

Introduction

CAS No. :	104436-60-4	MDL No. :	MFCD07368343
Formula :	C9H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVOJMSXNCBJLFJ-UHFFFAOYSA-N
M.W :	226.07	Pubchem ID :	14752995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.49
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.322 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.721 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0301 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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