5-Iodo-[1,1'-biphenyl]-2-ol

Introduction

CAS No. :	87441-19-8	MDL No. :	MFCD11110537
Formula :	C12H9IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNAKFENSCBCFIJ-UHFFFAOYSA-N
M.W :	296.10	Pubchem ID :	13140161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.62
TPSA :	20.23 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.6
Solubility :	0.00743 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0412 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00155 mg/ml ; 0.00000525 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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