3-Bromo-2-hydroxybenzonitrile

Introduction

CAS No. :	13073-28-4	MDL No. :	MFCD11042854
Formula :	C7H4BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BUWXNBPLRLEXOZ-UHFFFAOYSA-N
M.W :	198.02	Pubchem ID :	12468680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.88
TPSA :	44.02 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.155 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.157 mg/ml ; 0.000792 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.34 mg/ml ; 0.00172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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