4-Iodo-4'-nitro-1,1'-biphenyl

Introduction

CAS No. :	29170-08-9	MDL No. :	MFCD00024698
Formula :	C12H8INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YEDVRRNLTGKJSW-UHFFFAOYSA-N
M.W :	325.10	Pubchem ID :	120142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.42
TPSA :	45.82 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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00261 mg/ml ; 0.00000804 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00229 mg/ml ; 0.00000705 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00196 mg/ml ; 0.00000603 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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