3-Bromo-5-formylbenzonitrile

Introduction

CAS No. :	644982-55-8	MDL No. :	MFCD09261040
Formula :	C8H4BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKGQJUAOTNPVFD-UHFFFAOYSA-N
M.W :	210.03	Pubchem ID :	53425523
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.24
TPSA :	40.86 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.167 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.176 mg/ml ; 0.000839 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.107 mg/ml ; 0.000512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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