4,4'-Dibromo-2,2'-diiodo-1,1'-biphenyl

Introduction

CAS No. :	852138-89-7	MDL No. :	MFCD14582983
Formula :	C12H6Br2I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPXBIAWPJOGFCF-UHFFFAOYSA-N
M.W :	563.79	Pubchem ID :	57892321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.71
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	6.09
Log Po/w (MLOGP) :	6.7
Log Po/w (SILICOS-IT) :	6.75
Consensus Log Po/w :	5.88

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.75
Solubility :	0.00001 mg/ml ; 0.0000000178 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.02
Solubility :	0.000543 mg/ml ; 0.000000964 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000308 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
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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