906673-54-9|4-(4-Bromo-3-formylphenoxy)benzonitrile

Introduction

CAS No. :	906673-54-9	MDL No. :	MFCD23131224
Formula :	C14H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEHZPKWXBVTRRG-UHFFFAOYSA-N
M.W :	302.12	Pubchem ID :	118988938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.76
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0102 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.0066 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.53
Solubility :	0.000892 mg/ml ; 0.00000295 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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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