623-00-7|4-Bromobenzonitrile

Introduction

CAS No. :	623-00-7	MDL No. :	MFCD00001811
Formula :	C7H4BrN	Boiling Point :	-
Linear Structure Formula :	C6H4(CN)Br	InChI Key :	HQSCPPCMBMFJJN-UHFFFAOYSA-N
M.W :	182.02	Pubchem ID :	12162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.86
TPSA :	23.79 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.16 mg/ml ; 0.00088 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.384 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0842 mg/ml ; 0.000462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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