4-Hydroxy-3-iodo-5-nitrobenzonitrile

Introduction

CAS No. :	1689-89-0	MDL No. :	MFCD00070776
Formula :	C7H3IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGKGVABHDAQAJO-UHFFFAOYSA-N
M.W :	290.01	Pubchem ID :	15532
Synonyms :		Chemical Name :	4-Hydroxy-3-iodo-5-nitrobenzonitrile

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	89.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.124 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0424 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.7 mg/ml ; 0.00586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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