4'-Bromo-[1,1'-biphenyl]-2,4-diol

Introduction

CAS No. :	1418117-89-1	MDL No. :	MFCD23381094
Formula :	C12H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYITVXFQTKCHLE-UHFFFAOYSA-N
M.W :	265.10	Pubchem ID :	72942162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.62
TPSA :	40.46 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0179 mg/ml ; 0.0000675 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.96
Solubility :	0.0291 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00639 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

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

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