4'-Hydroxy-3'-iodo-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	460746-47-8	MDL No. :	MFCD06796628
Formula :	C13H8INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGJLASJZXUIMAG-UHFFFAOYSA-N
M.W :	321.11	Pubchem ID :	10358676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.33
TPSA :	44.02 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00879 mg/ml ; 0.0000274 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.17
Solubility :	0.0217 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00142 mg/ml ; 0.00000443 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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